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ASINEX-ZINC00241331

 MMsINC code: MMs00097270
Type: Tautomer
Formula: C9H9N3
SMILES:   n12CCNc1nc1c2cccc1
InChI:   InChI=1/C9H9N3/c1-2-4-8-7(3-1)11-9-10-5-6-12(8)9/h1-4H,5-6H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -2.24563  SlogP: 1.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233238  Sterimol/B1: 2.37914  Sterimol/B2: 2.38196  Sterimol/B3: 3.54432
  Sterimol/B4: 4.11785  Sterimol/L: 11.1087 
 
 Surface and Volume Properties
  Accessible surface: 349.636  Positive charged surface: 241.273  Negative charged surface: 108.363  Volume: 156.875
  Hydrophobic surface: 254.271  Hydrophilic surface: 95.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00097269
ASINEX-ZINC00241331