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PUBCHEM-ZINC05581629

 MMsINC code: MMs03313518
Type: Neutral
Formula: C18H20N10O4
SMILES:   O1C(Cn2nncc2Cn2c3ncnc(N)c3nc2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C18H20N10O4/c1-9-4-27(18(31)24-17(9)30)13-2-11(29)12(32-13)6-28-10(3-23-25-28)5-26-8-22-14-15(19)20-7-21-16(14)26/h3-4,7-8,11-13,29H,2,5-6H2,1H3,(H2,19,20,21)(H,24,30,31)/t11-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.424 g/mol  logS: -2.07413  SlogP: -0.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540384  Sterimol/B1: 3.10696  Sterimol/B2: 4.46116  Sterimol/B3: 4.81136
  Sterimol/B4: 5.29223  Sterimol/L: 19.6523 
 
 Surface and Volume Properties
  Accessible surface: 665.246  Positive charged surface: 467.159  Negative charged surface: 198.087  Volume: 375.5
  Hydrophobic surface: 318.758  Hydrophilic surface: 346.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.