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PUBCHEM-ZINC00447098

 MMsINC code: MMs02685300
Type: Neutral
Formula: C15H13ClN2O
SMILES:   Clc1ccc(nc1)N\C=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H13ClN2O/c1-11-2-4-12(5-3-11)14(19)8-9-17-15-7-6-13(16)10-18-15/h2-10H,1H3,(H,17,18)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.735 g/mol  logS: -3.81449  SlogP: 3.85192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00242202  Sterimol/B1: 2.10367  Sterimol/B2: 2.5123  Sterimol/B3: 3.17952
  Sterimol/B4: 4.52029  Sterimol/L: 18.6287 
 
 Surface and Volume Properties
  Accessible surface: 520.369  Positive charged surface: 249.977  Negative charged surface: 270.392  Volume: 258.25
  Hydrophobic surface: 439.159  Hydrophilic surface: 81.21
 
 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


MMs02685301
PUBCHEM-ZINC00447098