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IFLAB-ZINC04123426

 MMsINC code: MMs02019399
Type: Neutral
Formula: C10H17N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCN(CC1)C)NC
InChI:   InChI=1/C10H17N7O2/c1-12-9-7(17(18)19)8(11)13-10(14-9)16-5-3-15(2)4-6-16/h3-6H2,1-2H3,(H3,11,12,13,14)

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Potential Energy
Epot(MMFF94)=79.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.293 g/mol  logS: -1.79371  SlogP: -0.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438044  Sterimol/B1: 2.19764  Sterimol/B2: 2.78603  Sterimol/B3: 3.4606
  Sterimol/B4: 8.12582  Sterimol/L: 14.1484 
 
 Surface and Volume Properties
  Accessible surface: 483.26  Positive charged surface: 385.45  Negative charged surface: 97.8098  Volume: 242.25
  Hydrophobic surface: 288.088  Hydrophilic surface: 195.172
 
 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


MMs02019400
IFLAB-ZINC04123426