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CHEMDIV-ZINC00191842

MMsINC code: MMs00837496

Type: Neutral
Formula: C11H9ClN2O
SMILES:   Clc1nc(nc(c1)C)-c1ccccc1O
InChI:   InChI=1/C11H9ClN2O/c1-7-6-10(12)14-11(13-7)8-4-2-3-5-9(8)15/h2-6,15H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.659 g/mol  logS: -3.97039  SlogP: 2.81102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112175  Sterimol/B1: 2.05924  Sterimol/B2: 2.50056  Sterimol/B3: 2.66059
  Sterimol/B4: 7.15519  Sterimol/L: 12.2615 
 
 Surface and Volume Properties
  Accessible surface: 416.981  Positive charged surface: 211.02  Negative charged surface: 200.651  Volume: 200.375
  Hydrophobic surface: 354.672  Hydrophilic surface: 62.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.