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PUBCHEM-ZINC05116484

 MMsINC code: MMs03204221
Type: Neutral
Formula: C10H14N5O2+
SMILES:   O=[N+]([O-])c1n(CCn2cc[n+](c2)C)c(nc1)C
InChI:   InChI=1/C10H14N5O2/c1-9-11-7-10(15(16)17)14(9)6-5-13-4-3-12(2)8-13/h3-4,7-8H,5-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.255 g/mol  logS: -1.13908  SlogP: 1.31792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398437  Sterimol/B1: 1.98801  Sterimol/B2: 2.42668  Sterimol/B3: 3.01343
  Sterimol/B4: 7.79837  Sterimol/L: 13.2767 
 
 Surface and Volume Properties
  Accessible surface: 450.781  Positive charged surface: 340.915  Negative charged surface: 109.866  Volume: 219.875
  Hydrophobic surface: 281.473  Hydrophilic surface: 169.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.