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PUBCHEM-ZINC05726094

 MMsINC code: MMs03360472
Type: Neutral
Formula: C9H9N3O
SMILES:   O=C(Cn1nc2c(n1)cccc2)C
InChI:   InChI=1/C9H9N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.38938  SlogP: 1.2867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511619  Sterimol/B1: 2.78775  Sterimol/B2: 3.36608  Sterimol/B3: 3.97657
  Sterimol/B4: 3.97674  Sterimol/L: 12.3895 
 
 Surface and Volume Properties
  Accessible surface: 376.017  Positive charged surface: 216.808  Negative charged surface: 159.209  Volume: 165.375
  Hydrophobic surface: 291.128  Hydrophilic surface: 84.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.