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CHEMBRIDGE-ZINC04702800

MMsINC code: MMs00778660

Type: Neutral
Formula: C12H14N4O4
SMILES:   O=C1NCCNC1CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H14N4O4/c17-11(7-10-12(18)14-5-4-13-10)15-8-2-1-3-9(6-8)16(19)20/h1-3,6,10,13H,4-5,7H2,(H,14,18)(H,15,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -2.34747  SlogP: 0.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023739  Sterimol/B1: 2.56463  Sterimol/B2: 2.70033  Sterimol/B3: 3.14423
  Sterimol/B4: 6.15918  Sterimol/L: 16.2976 
 
 Surface and Volume Properties
  Accessible surface: 489.91  Positive charged surface: 296.445  Negative charged surface: 193.465  Volume: 241
  Hydrophobic surface: 285.378  Hydrophilic surface: 204.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.