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PUBCHEM-ZINC04305994

 MMsINC code: MMs03112590
Type: Neutral
Formula: C14H25N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(CC)CC)N1CCN(CC1)CC
InChI:   InChI=1/C14H25N7O2/c1-4-18-7-9-20(10-8-18)13-11(21(22)23)12(15)16-14(17-13)19(5-2)6-3/h4-10H2,1-3H3,(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=82.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.401 g/mol  logS: -2.90629  SlogP: 0.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110984  Sterimol/B1: 2.48096  Sterimol/B2: 3.82273  Sterimol/B3: 4.71756
  Sterimol/B4: 7.41183  Sterimol/L: 15.7086 
 
 Surface and Volume Properties
  Accessible surface: 578.263  Positive charged surface: 428.562  Negative charged surface: 149.701  Volume: 314
  Hydrophobic surface: 341.14  Hydrophilic surface: 237.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03112591
PUBCHEM-ZINC04305994