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KEYORGANICS-ZINC00075503

 MMsINC code: MMs02092424
Type: Neutral
Formula: C10H7ClN3+
SMILES:   Clc1cccc(-n2cc[nH+]c2)c1C#N
InChI:   InChI=1/C10H6ClN3/c11-9-2-1-3-10(8(9)6-12)14-5-4-13-7-14/h1-5,7H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.64 g/mol  logS: -2.7678  SlogP: 1.81648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342113  Sterimol/B1: 2.32976  Sterimol/B2: 2.44721  Sterimol/B3: 2.80017
  Sterimol/B4: 6.68815  Sterimol/L: 11.3994 
 
 Surface and Volume Properties
  Accessible surface: 386.21  Positive charged surface: 228.428  Negative charged surface: 157.782  Volume: 186.75
  Hydrophobic surface: 227.329  Hydrophilic surface: 158.881
 
 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


MMs02092425
KEYORGANICS-ZINC00075503