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ASINEX-ZINC00493075

 MMsINC code: MMs00137237
Type: Neutral
Formula: C9H9N3
SMILES:   [nH]1cc(nc1)-c1ccc(N)cc1
InChI:   InChI=1/C9H9N3/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -2.10516  SlogP: 1.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.16105e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09974  Sterimol/B3: 2.4344
  Sterimol/B4: 4.87955  Sterimol/L: 11.9414 
 
 Surface and Volume Properties
  Accessible surface: 350.777  Positive charged surface: 236.798  Negative charged surface: 113.979  Volume: 161.75
  Hydrophobic surface: 225.057  Hydrophilic surface: 125.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00137238
ASINEX-ZINC00493075