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PUBCHEM-ZINC05249648

 MMsINC code: MMs03228096
Type: Neutral
Formula: C12H20N6O3
SMILES:   OCCNc1nc(N2CCC(CC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C12H20N6O3/c1-8-2-5-17(6-3-8)11-9(18(20)21)10(13)15-12(16-11)14-4-7-19/h8,19H,2-7H2,1H3,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -2.81381  SlogP: 0.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768881  Sterimol/B1: 3.45783  Sterimol/B2: 3.60613  Sterimol/B3: 3.63673
  Sterimol/B4: 7.109  Sterimol/L: 15.0682 
 
 Surface and Volume Properties
  Accessible surface: 540.607  Positive charged surface: 405.558  Negative charged surface: 135.049  Volume: 271.375
  Hydrophobic surface: 277.321  Hydrophilic surface: 263.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.