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PUBCHEM-ZINC00505357

 MMsINC code: MMs02694835
Type: Neutral
Formula: C14H10ClN3O
SMILES:   Clc1ccccc1-c1[nH]nc(n1)-c1ccccc1O
InChI:   InChI=1/C14H10ClN3O/c15-11-7-3-1-5-9(11)13-16-14(18-17-13)10-6-2-4-8-12(10)19/h1-8,19H,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.707 g/mol  logS: -5.72704  SlogP: 3.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00244977  Sterimol/B1: 2.14283  Sterimol/B2: 2.37075  Sterimol/B3: 2.63475
  Sterimol/B4: 5.85525  Sterimol/L: 15.215 
 
 Surface and Volume Properties
  Accessible surface: 469.75  Positive charged surface: 244.744  Negative charged surface: 225.006  Volume: 240.625
  Hydrophobic surface: 374.261  Hydrophilic surface: 95.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.