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ENAMINE-ZINC04949692

 MMsINC code: MMs01569521
Type: Tautomer
Formula: C15H10ClN3O3
SMILES:   Clc1cc2NC(=O)/C(=N/Nc3ccc(cc3)C(O)=O)/c2cc1
InChI:   InChI=1/C15H10ClN3O3/c16-9-3-6-11-12(7-9)17-14(20)13(11)19-18-10-4-1-8(2-5-10)15(21)22/h1-7,18H,(H,21,22)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.716 g/mol  logS: -4.36033  SlogP: 2.8065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197939  Sterimol/B1: 2.17471  Sterimol/B2: 2.46477  Sterimol/B3: 3.19069
  Sterimol/B4: 6.77747  Sterimol/L: 17.1641 
 
 Surface and Volume Properties
  Accessible surface: 525.671  Positive charged surface: 244.456  Negative charged surface: 281.215  Volume: 266.125
  Hydrophobic surface: 323.147  Hydrophilic surface: 202.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01569520
ENAMINE-ZINC04949692