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PUBCHEM-ZINC03589022

 MMsINC code: MMs03017804
Type: Neutral
Formula: C9H11N5O
SMILES:   OCC1CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H11N5O/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(6)2-15/h3-6,15H,1-2H2,(H2,10,11,12)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.221 g/mol  logS: -1.62249  SlogP: 0.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683922  Sterimol/B1: 2.53818  Sterimol/B2: 2.78226  Sterimol/B3: 3.66143
  Sterimol/B4: 6.23105  Sterimol/L: 13.2039 
 
 Surface and Volume Properties
  Accessible surface: 407.341  Positive charged surface: 305.327  Negative charged surface: 102.014  Volume: 187.625
  Hydrophobic surface: 164.484  Hydrophilic surface: 242.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.