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ACROSORGANICS-ZINC00158893

 MMsINC code: MMs00005855
Type: Neutral
Formula: C10H7N3
SMILES:   n1ccn(c1)-c1ccc(cc1)C#N
InChI:   InChI=1/C10H7N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.187 g/mol  logS: -2.0579  SlogP: 1.74398  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0639e-06  Sterimol/B1: 2.09818  Sterimol/B2: 2.10084  Sterimol/B3: 2.61512
  Sterimol/B4: 4.86487  Sterimol/L: 13.1973 
 
 Surface and Volume Properties
  Accessible surface: 357.948  Positive charged surface: 198.295  Negative charged surface: 159.653  Volume: 168.125
  Hydrophobic surface: 242.603  Hydrophilic surface: 115.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00005856
ACROSORGANICS-ZINC00158893