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NCID-ZINC05849539

 MMsINC code: MMs02507487
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1nc(nc1-c1nccnc1)-c1ccccc1
InChI:   InChI=1/C18H19N5O5/c24-9-12-13(25)14(26)15(27)18(28-12)23-17(11-8-19-6-7-20-11)21-16(22-23)10-4-2-1-3-5-10/h1-8,12-15,18,24-27H,9H2/t12-,13+,14+,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -2.06328  SlogP: -0.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197555  Sterimol/B1: 4.31523  Sterimol/B2: 5.63945  Sterimol/B3: 5.91962
  Sterimol/B4: 6.52141  Sterimol/L: 14.5485 
 
 Surface and Volume Properties
  Accessible surface: 617.314  Positive charged surface: 438.707  Negative charged surface: 178.607  Volume: 337.875
  Hydrophobic surface: 403.556  Hydrophilic surface: 213.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02507488
NCID-ZINC05849539