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PUBCHEM-ZINC06567662

 MMsINC code: MMs03801648
Type: Neutral
Formula: C14H18N7O2+
SMILES:   O=[N+]([O-])c1cc2n(ncc2cc1)C[N+]12CN3CN(CN(C3)C1)C2
InChI:   InChI=1/C14H18N7O2/c22-20(23)13-2-1-12-4-15-19(14(12)3-13)11-21-8-16-5-17(9-21)7-18(6-16)10-21/h1-4H,5-11H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.345 g/mol  logS: -0.19804  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166496  Sterimol/B1: 3.54749  Sterimol/B2: 4.38591  Sterimol/B3: 4.94846
  Sterimol/B4: 5.43798  Sterimol/L: 12.9999 
 
 Surface and Volume Properties
  Accessible surface: 487.721  Positive charged surface: 332.056  Negative charged surface: 150.663  Volume: 277.75
  Hydrophobic surface: 304.323  Hydrophilic surface: 183.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.