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PUBCHEM-ZINC05928397

 MMsINC code: MMs03447924
Type: Neutral
Formula: C17H13ClN4O3
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C17H13ClN4O3/c18-12-4-2-11(3-5-12)13-8-14(21-20-13)17(25)22-19-9-10-1-6-15(23)16(24)7-10/h1-9,23-24H,(H,20,21)(H,22,25)/b19-9+

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Potential Energy
Epot(MMFF94)=89.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.769 g/mol  logS: -4.53268  SlogP: 2.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0010818  Sterimol/B1: 2.12795  Sterimol/B2: 2.25931  Sterimol/B3: 2.51063
  Sterimol/B4: 5.34692  Sterimol/L: 21.869 
 
 Surface and Volume Properties
  Accessible surface: 607.449  Positive charged surface: 310.735  Negative charged surface: 296.714  Volume: 310.75
  Hydrophobic surface: 373.282  Hydrophilic surface: 234.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.