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NCID-ZINC01645550

 MMsINC code: MMs02286381
Type: Neutral
Formula: C14H11ClN2O
SMILES:   Clc1ccccc1Cn1nc(O)c2c1cccc2
InChI:   InChI=1/C14H11ClN2O/c15-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)16-17/h1-8H,9H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.708 g/mol  logS: -4.01311  SlogP: 3.71  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126076  Sterimol/B1: 2.70485  Sterimol/B2: 3.12972  Sterimol/B3: 4.27163
  Sterimol/B4: 6.368  Sterimol/L: 12.2009 
 
 Surface and Volume Properties
  Accessible surface: 454.595  Positive charged surface: 228.06  Negative charged surface: 221.248  Volume: 238.625
  Hydrophobic surface: 368.447  Hydrophilic surface: 86.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.