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KEYORGANICS-ZINC00166387

 MMsINC code: MMs02092726
Type: Neutral
Formula: C10H8N3+
SMILES:   [nH+]1ccn(c1)-c1ccccc1C#N
InChI:   InChI=1/C10H7N3/c11-7-9-3-1-2-4-10(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)=45.2304 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: 0.0317845  Sterimol/B1: 2.43603  Sterimol/B2: 2.63505  Sterimol/B3: 3.60637
  Sterimol/B4: 5.47228  Sterimol/L: 11.3851 
 
 Surface and Volume Properties
  Accessible surface: 364.079  Positive charged surface: 248.104  Negative charged surface: 115.975  Volume: 172.5
  Hydrophobic surface: 199.15  Hydrophilic surface: 164.929
 
 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


MMs02092727
KEYORGANICS-ZINC00166387