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PUBCHEM-ZINC00279934

 MMsINC code: MMs02649870
Type: Neutral
Formula: C14H11Cl2N3
SMILES:   Clc1c(cccc1Cl)CNc1cc2[nH]ncc2cc1
InChI:   InChI=1/C14H11Cl2N3/c15-12-3-1-2-10(14(12)16)7-17-11-5-4-9-8-18-19-13(9)6-11/h1-6,8,17H,7H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=65.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.169 g/mol  logS: -4.70054  SlogP: 4.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660769  Sterimol/B1: 2.31557  Sterimol/B2: 3.34836  Sterimol/B3: 4.53615
  Sterimol/B4: 5.49719  Sterimol/L: 15.2703 
 
 Surface and Volume Properties
  Accessible surface: 496.799  Positive charged surface: 239.875  Negative charged surface: 251.245  Volume: 257.25
  Hydrophobic surface: 418.27  Hydrophilic surface: 78.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.