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CHEMBRIDGE-ZINC04974091

 MMsINC code: MMs00816268
Type: Neutral
Formula: C12H16N4O3
SMILES:   o1nc2c(n1)ccc(N(CCC)CCC)c2[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O3/c1-3-7-15(8-4-2)10-6-5-9-11(14-19-13-9)12(10)16(17)18/h5-6H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -3.61513  SlogP: 2.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266383  Sterimol/B1: 2.45322  Sterimol/B2: 4.31561  Sterimol/B3: 4.84213
  Sterimol/B4: 7.8565  Sterimol/L: 13.0633 
 
 Surface and Volume Properties
  Accessible surface: 471.873  Positive charged surface: 272.27  Negative charged surface: 199.603  Volume: 242.875
  Hydrophobic surface: 256.106  Hydrophilic surface: 215.767
 
 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.