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APOLLO-ZINC00158903

 MMsINC code: MMs00045190
Type: Neutral
Formula: C9H9N3O
SMILES:   OCc1ccc(-n2ncnc2)cc1
InChI:   InChI=1/C9H9N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-4,6-7,13H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.47227  SlogP: 1.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203357  Sterimol/B1: 2.12344  Sterimol/B2: 2.42353  Sterimol/B3: 3.01084
  Sterimol/B4: 4.83542  Sterimol/L: 12.931 
 
 Surface and Volume Properties
  Accessible surface: 369.376  Positive charged surface: 240.937  Negative charged surface: 128.44  Volume: 168.625
  Hydrophobic surface: 231.837  Hydrophilic surface: 137.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.