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ENAMINE-ZINC03540157

MMsINC code: MMs01498477

Type: Neutral
Formula: C12H14N4O4
SMILES:   O=C1NCCN(C1)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H14N4O4/c17-11-7-15(5-4-13-11)8-12(18)14-9-2-1-3-10(6-9)16(19)20/h1-3,6H,4-5,7-8H2,(H,13,17)(H,14,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -2.5965  SlogP: -0.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654438  Sterimol/B1: 2.22881  Sterimol/B2: 2.49118  Sterimol/B3: 4.90701
  Sterimol/B4: 5.39443  Sterimol/L: 16.007 
 
 Surface and Volume Properties
  Accessible surface: 491.078  Positive charged surface: 296.679  Negative charged surface: 194.399  Volume: 240.5
  Hydrophobic surface: 292.419  Hydrophilic surface: 198.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.