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PUBCHEM-ZINC00077742

 MMsINC code: MMs02631848
Type: Neutral
Formula: C13H8ClN3O
SMILES:   Clc1cc(ccc1)-c1noc(c1)-c1cncnc1
InChI:   InChI=1/C13H8ClN3O/c14-11-3-1-2-9(4-11)12-5-13(18-17-12)10-6-15-8-16-7-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.68 g/mol  logS: -4.45874  SlogP: 3.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.95058e-07  Sterimol/B1: 2.09872  Sterimol/B2: 2.10147  Sterimol/B3: 2.86823
  Sterimol/B4: 6.03898  Sterimol/L: 15.3678 
 
 Surface and Volume Properties
  Accessible surface: 455.529  Positive charged surface: 238.451  Negative charged surface: 217.078  Volume: 229.5
  Hydrophobic surface: 359.717  Hydrophilic surface: 95.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.