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PUBCHEM-ZINC04592715

 MMsINC code: MMs03139095
Type: Neutral
Formula: C15H13ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\N=C\c1c(cc(O)cc1O)C
InChI:   InChI=1/C15H13ClN2O3/c1-9-6-12(19)7-14(20)13(9)8-17-18-15(21)10-2-4-11(16)5-3-10/h2-8,19-20H,1H3,(H,18,21)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.733 g/mol  logS: -4.02246  SlogP: 2.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00463908  Sterimol/B1: 2.01004  Sterimol/B2: 2.16077  Sterimol/B3: 2.49735
  Sterimol/B4: 6.72405  Sterimol/L: 18.1638 
 
 Surface and Volume Properties
  Accessible surface: 533.528  Positive charged surface: 279.136  Negative charged surface: 254.392  Volume: 271.125
  Hydrophobic surface: 382.944  Hydrophilic surface: 150.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.