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PUBCHEM-ZINC05922908

 MMsINC code: MMs03444792
Type: Neutral
Formula: C11H19N4O4+
SMILES:   O(CCC([N+](=O)[O-])CC)Cn1cc[n+](C)c1\C=N\O
InChI:   InChI=1/C11H18N4O4/c1-3-10(15(17)18)4-7-19-9-14-6-5-13(2)11(14)8-12-16/h5-6,8,10H,3-4,7,9H2,1-2H3/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -0.74548  SlogP: 1.1658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262516  Sterimol/B1: 2.41392  Sterimol/B2: 4.37137  Sterimol/B3: 4.70034
  Sterimol/B4: 4.72691  Sterimol/L: 16.642 
 
 Surface and Volume Properties
  Accessible surface: 532.28  Positive charged surface: 401.899  Negative charged surface: 130.381  Volume: 255.125
  Hydrophobic surface: 279.47  Hydrophilic surface: 252.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.