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PUBCHEM-ZINC05117094

 MMsINC code: MMs03204703
Type: Ionized
Formula: C12H21N4O4+
SMILES:   OCCN(CCO)c1cc([N+](=O)[O-])c(NCC[NH3+])cc1
InChI:   InChI=1/C12H20N4O4/c13-3-4-14-11-2-1-10(9-12(11)16(19)20)15(5-7-17)6-8-18/h1-2,9,14,17-18H,3-8,13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.324 g/mol  logS: -1.16087  SlogP: -0.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747893  Sterimol/B1: 3.75746  Sterimol/B2: 3.84733  Sterimol/B3: 4.2076
  Sterimol/B4: 6.39633  Sterimol/L: 14.8038 
 
 Surface and Volume Properties
  Accessible surface: 516.36  Positive charged surface: 368.901  Negative charged surface: 147.459  Volume: 270
  Hydrophobic surface: 275.648  Hydrophilic surface: 240.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs03204702
PUBCHEM-ZINC05117094