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IBS-ZINC05068939

 MMsINC code: MMs01920940
Type: Neutral
Formula: C13H16N6O3
SMILES:   o1cccc1CNc1nc(nc(N)c1[N+](=O)[O-])N1CCCC1
InChI:   InChI=1/C13H16N6O3/c14-11-10(19(20)21)12(15-8-9-4-3-7-22-9)17-13(16-11)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=76.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.31 g/mol  logS: -3.81883  SlogP: 2.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536898  Sterimol/B1: 3.12231  Sterimol/B2: 3.4725  Sterimol/B3: 3.73078
  Sterimol/B4: 6.81003  Sterimol/L: 15.6931 
 
 Surface and Volume Properties
  Accessible surface: 540.6  Positive charged surface: 329.373  Negative charged surface: 211.227  Volume: 270.125
  Hydrophobic surface: 332.491  Hydrophilic surface: 208.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.