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IBS-ZINC04980791

 MMsINC code: MMs01909911
Type: Ionized
Formula: C12H20N5O4+
SMILES:   O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(OCC[NH2+]C)n1
InChI:   InChI=1/C12H19N5O4/c1-9-10(17(18)19)11(21-6-3-13-2)15-12(14-9)16-4-7-20-8-5-16/h13H,3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.31618  SlogP: -0.89818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061476  Sterimol/B1: 2.10615  Sterimol/B2: 3.20979  Sterimol/B3: 3.42889
  Sterimol/B4: 8.67947  Sterimol/L: 14.7566 
 
 Surface and Volume Properties
  Accessible surface: 527.597  Positive charged surface: 430.24  Negative charged surface: 97.3575  Volume: 272.125
  Hydrophobic surface: 372.997  Hydrophilic surface: 154.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01909910
IBS-ZINC04980791