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IFLAB-ZINC05250606

 MMsINC code: MMs02082253
Type: Neutral
Formula: C10H15N7O
SMILES:   O=C(NCCNc1ncnc2n(nnc12)CC)C
InChI:   InChI=1/C10H15N7O/c1-3-17-10-8(15-16-17)9(13-6-14-10)12-5-4-11-7(2)18/h6H,3-5H2,1-2H3,(H,11,18)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=37.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.278 g/mol  logS: -1.33289  SlogP: 0.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220114  Sterimol/B1: 2.05673  Sterimol/B2: 3.47275  Sterimol/B3: 3.56401
  Sterimol/B4: 5.05682  Sterimol/L: 17.4586 
 
 Surface and Volume Properties
  Accessible surface: 501.102  Positive charged surface: 356.558  Negative charged surface: 144.543  Volume: 233.875
  Hydrophobic surface: 286.471  Hydrophilic surface: 214.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.