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CHEMBLOCK-ZINC01424218

 MMsINC code: MMs00520073
Type: Neutral
Formula: C12H8N3+
SMILES:   [nH+]1c2n(C=CC=C2)c2c1cc(cc2)C#N
InChI:   InChI=1/C12H7N3/c13-8-9-4-5-11-10(7-9)14-12-3-1-2-6-15(11)12/h1-7H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.217 g/mol  logS: -2.75774  SlogP: 1.82458  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.96318e-09  Sterimol/B1: 2.097  Sterimol/B2: 2.09795  Sterimol/B3: 3.64815
  Sterimol/B4: 4.41146  Sterimol/L: 13.7923 
 
 Surface and Volume Properties
  Accessible surface: 392.641  Positive charged surface: 229.325  Negative charged surface: 163.316  Volume: 192.5
  Hydrophobic surface: 244.381  Hydrophilic surface: 148.26
 
 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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Ions/Tautomers related molecules


MMs00520074
CHEMBLOCK-ZINC01424218