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IFLAB-ZINC02711256

MMsINC code: MMs01998553

Type: Neutral
Formula: C13H12N4O5
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)c2ccc([N+](=O)[O-])cc2)=C1
InChI:   InChI=1/C13H12N4O5/c1-15-10(7-11(18)16(2)13(15)20)14-12(19)8-3-5-9(6-4-8)17(21)22/h3-7H,1-2H3,(H,14,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.262 g/mol  logS: -3.28653  SlogP: 0.6898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437422  Sterimol/B1: 2.12892  Sterimol/B2: 2.16949  Sterimol/B3: 4.02112
  Sterimol/B4: 5.95021  Sterimol/L: 16.5298 
 
 Surface and Volume Properties
  Accessible surface: 495.873  Positive charged surface: 273.639  Negative charged surface: 222.235  Volume: 256.25
  Hydrophobic surface: 305.37  Hydrophilic surface: 190.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.