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CHEMBRIDGE-ZINC05017303

 MMsINC code: MMs00827365
Type: Neutral
Formula: C14H16N4O2
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(N2CC(NCC2)C)cc1
InChI:   InChI=1/C14H16N4O2/c1-10-9-17(8-7-15-10)13-5-4-12(18(19)20)11-3-2-6-16-14(11)13/h2-6,10,15H,7-9H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.308 g/mol  logS: -2.93405  SlogP: 1.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139296  Sterimol/B1: 2.47126  Sterimol/B2: 4.40001  Sterimol/B3: 5.6228
  Sterimol/B4: 5.91823  Sterimol/L: 13.6538 
 
 Surface and Volume Properties
  Accessible surface: 478.845  Positive charged surface: 310.311  Negative charged surface: 163.343  Volume: 253.5
  Hydrophobic surface: 339.96  Hydrophilic surface: 138.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00827366
CHEMBRIDGE-ZINC05017303