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PUBCHEM-ZINC03068723

 MMsINC code: MMs02989014
Type: Neutral
Formula: C14H10ClIN2O2
SMILES:   Ic1cc(C(=O)N\N=C\c2cc(O)ccc2)c(Cl)cc1
InChI:   InChI=1/C14H10ClIN2O2/c15-13-5-4-10(16)7-12(13)14(20)18-17-8-9-2-1-3-11(19)6-9/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -4.90201  SlogP: 3.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116645  Sterimol/B1: 2.33964  Sterimol/B2: 2.37636  Sterimol/B3: 3.4692
  Sterimol/B4: 7.36867  Sterimol/L: 16.4329 
 
 Surface and Volume Properties
  Accessible surface: 546.706  Positive charged surface: 226.059  Negative charged surface: 320.647  Volume: 278
  Hydrophobic surface: 430.34  Hydrophilic surface: 116.366
 
 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.