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PUBCHEM-ZINC00568052

 MMsINC code: MMs02705335
Type: Neutral
Formula: C15H13ClN2O
SMILES:   Clc1ccc(cc1)C1=NNC(C1)c1ccccc1O
InChI:   InChI=1/C15H13ClN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-8,14,18-19H,9H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.735 g/mol  logS: -3.65285  SlogP: 3.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110359  Sterimol/B1: 2.31764  Sterimol/B2: 2.36901  Sterimol/B3: 5.07543
  Sterimol/B4: 5.15105  Sterimol/L: 15.4412 
 
 Surface and Volume Properties
  Accessible surface: 493.427  Positive charged surface: 253.949  Negative charged surface: 239.477  Volume: 254
  Hydrophobic surface: 401.466  Hydrophilic surface: 91.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.