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CHEMBRIDGE-ZINC04679110

 MMsINC code: MMs00776194
Type: Ionized
Formula: C12H19N4O2+
SMILES:   O=[N+]([O-])c1cc(N(C)C)ccc1N1CC[NH2+]CC1
InChI:   InChI=1/C12H18N4O2/c1-14(2)10-3-4-11(12(9-10)16(17)18)15-7-5-13-6-8-15/h3-4,9,13H,5-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -1.92132  SlogP: 0.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666342  Sterimol/B1: 2.61457  Sterimol/B2: 3.43686  Sterimol/B3: 3.50418
  Sterimol/B4: 6.14947  Sterimol/L: 13.987 
 
 Surface and Volume Properties
  Accessible surface: 466.607  Positive charged surface: 372.287  Negative charged surface: 94.3194  Volume: 248.75
  Hydrophobic surface: 340.57  Hydrophilic surface: 126.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00776193
CHEMBRIDGE-ZINC04679110