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ACROSORGANICS-ZINC04521074

MMsINC code: MMs00018291

Type: Neutral
Formula: C12H10N4O6
SMILES:   O=C1N(C(=O)C=C1)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1
InChI:   InChI=1/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=199.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.234 g/mol  logS: -4.03082  SlogP: 0.9984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579129  Sterimol/B1: 2.28356  Sterimol/B2: 4.70021  Sterimol/B3: 4.89796
  Sterimol/B4: 5.76519  Sterimol/L: 13.3018 
 
 Surface and Volume Properties
  Accessible surface: 463.003  Positive charged surface: 220.227  Negative charged surface: 242.776  Volume: 240.25
  Hydrophobic surface: 261.297  Hydrophilic surface: 201.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.