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NCID-ZINC01852071

 MMsINC code: MMs02371712
Type: Neutral
Formula: C10H6Cl2N4
SMILES:   Clc1ccc(Cl)cc1-n1ncc(C#N)c1N
InChI:   InChI=1/C10H6Cl2N4/c11-7-1-2-8(12)9(3-7)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2

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Potential Energy
Epot(MMFF94)=73.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.092 g/mol  logS: -3.39044  SlogP: 2.63298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586803  Sterimol/B1: 2.90935  Sterimol/B2: 3.08092  Sterimol/B3: 4.54226
  Sterimol/B4: 4.91617  Sterimol/L: 13.1063 
 
 Surface and Volume Properties
  Accessible surface: 427.178  Positive charged surface: 179.837  Negative charged surface: 247.34  Volume: 208.25
  Hydrophobic surface: 292.118  Hydrophilic surface: 135.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.