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NANOSIN-ZINC04751082

 MMsINC code: MMs02212077
Type: Neutral
Formula: C14H11ClN2O2
SMILES:   Clc1ccccc1\C=N/NC(=O)c1ccccc1O
InChI:   InChI=1/C14H11ClN2O2/c15-12-7-3-1-5-10(12)9-16-17-14(19)11-6-2-4-8-13(11)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)=110.078 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: 0.0436517  Sterimol/B1: 2.097  Sterimol/B2: 2.85922  Sterimol/B3: 4.21139
  Sterimol/B4: 5.90285  Sterimol/L: 14.0667 
 
 Surface and Volume Properties
  Accessible surface: 482.376  Positive charged surface: 239.997  Negative charged surface: 242.379  Volume: 245.125
  Hydrophobic surface: 362.808  Hydrophilic surface: 119.568
 
 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.