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ACROSORGANICS-ZINC00333848

 MMsINC code: MMs00006740
Type: Neutral
Formula: C9H8N2
SMILES:   [nH]1ccnc1-c1ccccc1
InChI:   InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.177 g/mol  logS: -2.67476  SlogP: 2.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.6659e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09919  Sterimol/B3: 3.6119
  Sterimol/B4: 3.72134  Sterimol/L: 11.3213 
 
 Surface and Volume Properties
  Accessible surface: 336.289  Positive charged surface: 203.541  Negative charged surface: 132.748  Volume: 151.5
  Hydrophobic surface: 278.987  Hydrophilic surface: 57.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00006741
ACROSORGANICS-ZINC00333848