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IBS-ZINC05216088

 MMsINC code: MMs01932045
Type: Neutral
Formula: C12H19N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC=C)N1CCN(CC1)C
InChI:   InChI=1/C12H19N7O2/c1-3-4-14-12-15-10(13)9(19(20)21)11(16-12)18-7-5-17(2)6-8-18/h3H,1,4-8H2,2H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=73.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.331 g/mol  logS: -2.28994  SlogP: 0.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751674  Sterimol/B1: 2.90756  Sterimol/B2: 3.53848  Sterimol/B3: 3.61991
  Sterimol/B4: 7.3704  Sterimol/L: 15.4674 
 
 Surface and Volume Properties
  Accessible surface: 541.366  Positive charged surface: 402.374  Negative charged surface: 138.992  Volume: 269.625
  Hydrophobic surface: 293.094  Hydrophilic surface: 248.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01932046
IBS-ZINC05216088