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KEYORGANICS-ZINC03016196

 MMsINC code: MMs02111277
Type: Neutral
Formula: C13H6Cl2N4
SMILES:   Clc1cc(Cl)ccc1C=1n2ncc(c2N=CC=1)C#N
InChI:   InChI=1/C13H6Cl2N4/c14-9-1-2-10(11(15)5-9)12-3-4-17-13-8(6-16)7-18-19(12)13/h1-5,7H

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Potential Energy
Epot(MMFF94)=68.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.125 g/mol  logS: -4.49065  SlogP: 3.48397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112173  Sterimol/B1: 2.34793  Sterimol/B2: 4.67053  Sterimol/B3: 4.74306
  Sterimol/B4: 5.67263  Sterimol/L: 15.3913 
 
 Surface and Volume Properties
  Accessible surface: 473.694  Positive charged surface: 214.732  Negative charged surface: 258.962  Volume: 240.75
  Hydrophobic surface: 343.294  Hydrophilic surface: 130.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.