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NCID-ZINC04972252

 MMsINC code: MMs02420951
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(Cn2c3ncnc(N)c3nc2)C(O)C(O)C1CO
InChI:   InChI=1/C11H15N5O4/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(18)9(19)6(2-17)20-5/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.08195  SlogP: -1.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150138  Sterimol/B1: 2.43694  Sterimol/B2: 4.20189  Sterimol/B3: 5.18921
  Sterimol/B4: 5.6662  Sterimol/L: 13.289 
 
 Surface and Volume Properties
  Accessible surface: 481.702  Positive charged surface: 388.979  Negative charged surface: 92.7223  Volume: 243.125
  Hydrophobic surface: 194.309  Hydrophilic surface: 287.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.