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NCID-ZINC01582858

 MMsINC code: MMs02239819
Type: Neutral
Formula: C7H5ClN2O2
SMILES:   Clc1cc2NC(Oc2cc1N)=O
InChI:   InChI=1/C7H5ClN2O2/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.582 g/mol  logS: -2.61753  SlogP: 1.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.20002e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.5316
  Sterimol/B4: 5.57054  Sterimol/L: 10.7893 
 
 Surface and Volume Properties
  Accessible surface: 329.342  Positive charged surface: 165.187  Negative charged surface: 164.155  Volume: 144.125
  Hydrophobic surface: 168.139  Hydrophilic surface: 161.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.