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NANOSIN-ZINC00257048

 MMsINC code: MMs02191927
Type: Neutral
Formula: C14H11ClN2O2
SMILES:   Clc1cc(ccc1)\C=N\NC(=O)c1ccccc1O
InChI:   InChI=1/C14H11ClN2O2/c15-11-5-3-4-10(8-11)9-16-17-14(19)12-6-1-2-7-13(12)18/h1-9,18H,(H,17,19)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.707 g/mol  logS: -3.91049  SlogP: 2.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00123093  Sterimol/B1: 2.14356  Sterimol/B2: 2.18872  Sterimol/B3: 2.53435
  Sterimol/B4: 6.64209  Sterimol/L: 16.4447 
 
 Surface and Volume Properties
  Accessible surface: 506.377  Positive charged surface: 247.216  Negative charged surface: 259.161  Volume: 247.875
  Hydrophobic surface: 394.755  Hydrophilic surface: 111.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.