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ASINEX-ZINC04935060

 MMsINC code: MMs00405344
Type: Neutral
Formula: C14H11Cl2N3O
SMILES:   Clc1cc(ccc1Cl)CNc1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C14H11Cl2N3O/c15-10-3-1-8(5-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20)

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Potential Energy
Epot(MMFF94)=52.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.168 g/mol  logS: -4.63949  SlogP: 4.8293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623518  Sterimol/B1: 2.46004  Sterimol/B2: 3.87095  Sterimol/B3: 4.11343
  Sterimol/B4: 5.89532  Sterimol/L: 17.3559 
 
 Surface and Volume Properties
  Accessible surface: 515.919  Positive charged surface: 250.31  Negative charged surface: 265.609  Volume: 261.625
  Hydrophobic surface: 377.595  Hydrophilic surface: 138.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.