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CHEMBRIDGE-ZINC05017303

 MMsINC code: MMs00827366
Type: Ionized
Formula: C14H17N4O2+
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(N2CC([NH2+]CC2)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/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.316 g/mol  logS: -2.90966  SlogP: 0.9149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096309  Sterimol/B1: 2.16672  Sterimol/B2: 3.68123  Sterimol/B3: 5.02723
  Sterimol/B4: 6.21957  Sterimol/L: 13.546 
 
 Surface and Volume Properties
  Accessible surface: 484.707  Positive charged surface: 320.992  Negative charged surface: 158.696  Volume: 259.875
  Hydrophobic surface: 330.622  Hydrophilic surface: 154.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00827365
CHEMBRIDGE-ZINC05017303