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PUBCHEM-ZINC05335957

 MMsINC code: MMs03243452
Type: Ionized
Formula: C9H13N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC([NH3+])C
InChI:   InChI=1/C9H12N4O4/c1-6(10)5-11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -2.75598  SlogP: 0.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432293  Sterimol/B1: 2.62667  Sterimol/B2: 3.1125  Sterimol/B3: 3.22539
  Sterimol/B4: 6.12881  Sterimol/L: 14.1515 
 
 Surface and Volume Properties
  Accessible surface: 432.877  Positive charged surface: 228.487  Negative charged surface: 204.39  Volume: 210.375
  Hydrophobic surface: 198.885  Hydrophilic surface: 233.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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MMs03243451
PUBCHEM-ZINC05335957