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PUBCHEM-ZINC00552574

 MMsINC code: MMs02701691
Type: Neutral
Formula: C14H12ClN3O3
SMILES:   Clc1ccccc1OCC(=O)NNC(=O)c1ccncc1
InChI:   InChI=1/C14H12ClN3O3/c15-11-3-1-2-4-12(11)21-9-13(19)17-18-14(20)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.721 g/mol  logS: -3.13637  SlogP: 1.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212207  Sterimol/B1: 2.37318  Sterimol/B2: 2.37692  Sterimol/B3: 2.52665
  Sterimol/B4: 6.39356  Sterimol/L: 18.4018 
 
 Surface and Volume Properties
  Accessible surface: 544.594  Positive charged surface: 297.81  Negative charged surface: 246.784  Volume: 267
  Hydrophobic surface: 418.791  Hydrophilic surface: 125.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.