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SIAL-ZINC03468093

 MMsINC code: MMs03915534
Type: Neutral
Formula: C17H14N4O4
SMILES:   Oc1ccc(NC(=O)C(=O)N\N=C\2/c3cc(ccc3NC/2=O)C)cc1
InChI:   InChI=1/C17H14N4O4/c1-9-2-7-13-12(8-9)14(15(23)19-13)20-21-17(25)16(24)18-10-3-5-11(22)6-4-10/h2-8,22H,1H3,(H,18,24)(H,21,25)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=120.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.323 g/mol  logS: -4.52838  SlogP: 1.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721291  Sterimol/B1: 2.19961  Sterimol/B2: 2.46734  Sterimol/B3: 2.92137
  Sterimol/B4: 6.90408  Sterimol/L: 19.6429 
 
 Surface and Volume Properties
  Accessible surface: 590.19  Positive charged surface: 338.404  Negative charged surface: 251.786  Volume: 299.25
  Hydrophobic surface: 350.101  Hydrophilic surface: 240.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.