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ACROSORGANICS-ZINC00158893

 MMsINC code: MMs00005856
Type: Tautomer
Formula: C10H8N3+
SMILES:   [nH+]1ccn(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.195 g/mol  logS: -2.03351  SlogP: 1.16308  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43804e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0978  Sterimol/B3: 2.43963
  Sterimol/B4: 4.87389  Sterimol/L: 13.4079 
 
 Surface and Volume Properties
  Accessible surface: 370.889  Positive charged surface: 256.796  Negative charged surface: 114.093  Volume: 172.75
  Hydrophobic surface: 177.26  Hydrophilic surface: 193.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00005855
ACROSORGANICS-ZINC00158893