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VITASM-ZINC04724834

 MMsINC code: MMs03961248
Type: Neutral
Formula: C15H14N4O4
SMILES:   Oc1c(cc([N+](=O)[O-])cc1\C=N\NC(=O)c1ccc(nc1)C)C
InChI:   InChI=1/C15H14N4O4/c1-9-5-13(19(22)23)6-12(14(9)20)8-17-18-15(21)11-4-3-10(2)16-7-11/h3-8,20H,1-2H3,(H,18,21)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.301 g/mol  logS: -3.18215  SlogP: 2.07614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461448  Sterimol/B1: 2.11165  Sterimol/B2: 2.59541  Sterimol/B3: 4.64197
  Sterimol/B4: 5.30103  Sterimol/L: 18.5068 
 
 Surface and Volume Properties
  Accessible surface: 560.7  Positive charged surface: 318.05  Negative charged surface: 242.65  Volume: 280.125
  Hydrophobic surface: 368.07  Hydrophilic surface: 192.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.