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PUBCHEM-ZINC05338036

 MMsINC code: MMs03244271
Type: Ionized
Formula: C9H13N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCC[NH3+]
InChI:   InChI=1/C9H12N4O4/c10-4-1-5-11-8-3-2-7(12(14)15)6-9(8)13(16)17/h2-3,6,11H,1,4-5,10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -2.63054  SlogP: 0.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167131  Sterimol/B1: 2.37105  Sterimol/B2: 2.40305  Sterimol/B3: 2.53789
  Sterimol/B4: 6.74203  Sterimol/L: 15.1663 
 
 Surface and Volume Properties
  Accessible surface: 450.271  Positive charged surface: 252  Negative charged surface: 198.271  Volume: 206.125
  Hydrophobic surface: 203.992  Hydrophilic surface: 246.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03244270
PUBCHEM-ZINC05338036