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PUBCHEM-ZINC05309132

 MMsINC code: MMs03236579
Type: Neutral
Formula: C17H19N5O2
SMILES:   O=[N+]([O-])c1cc(N(CCCC)Cn2nnc3c2cccc3)ccc1
InChI:   InChI=1/C17H19N5O2/c1-2-3-11-20(14-7-6-8-15(12-14)22(23)24)13-21-17-10-5-4-9-16(17)18-19-21/h4-10,12H,2-3,11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -4.31235  SlogP: 3.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108043  Sterimol/B1: 2.43865  Sterimol/B2: 3.09089  Sterimol/B3: 3.98635
  Sterimol/B4: 11.4819  Sterimol/L: 13.9048 
 
 Surface and Volume Properties
  Accessible surface: 566.423  Positive charged surface: 302.319  Negative charged surface: 264.104  Volume: 312.75
  Hydrophobic surface: 401.107  Hydrophilic surface: 165.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.