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PUBCHEM-ZINC02522163

 MMsINC code: MMs02893255
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1cc(-n2ncc(C(=O)c3ccccc3C)c2N)ccc1
InChI:   InChI=1/C17H14ClN3O/c1-11-5-2-3-8-14(11)16(22)15-10-20-21(17(15)19)13-7-4-6-12(18)9-13/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -4.85195  SlogP: 3.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722518  Sterimol/B1: 2.22256  Sterimol/B2: 2.653  Sterimol/B3: 5.04984
  Sterimol/B4: 5.63618  Sterimol/L: 16.3514 
 
 Surface and Volume Properties
  Accessible surface: 529.329  Positive charged surface: 252.88  Negative charged surface: 276.449  Volume: 288
  Hydrophobic surface: 452.858  Hydrophilic surface: 76.471
 
 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.