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CHEMBLOCK-ZINC00073659

 MMsINC code: MMs00493916
Type: Tautomer
Formula: C9H11N3
SMILES:   N1CCN=C1c1cc(N)ccc1
InChI:   InChI=1/C9H11N3/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6H,4-5,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -1.4955  SlogP: 0.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180369  Sterimol/B1: 2.38335  Sterimol/B2: 2.38406  Sterimol/B3: 2.50305
  Sterimol/B4: 5.64169  Sterimol/L: 11.2156 
 
 Surface and Volume Properties
  Accessible surface: 359.613  Positive charged surface: 264.851  Negative charged surface: 94.7618  Volume: 162.5
  Hydrophobic surface: 245.187  Hydrophilic surface: 114.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00493915
CHEMBLOCK-ZINC00073659