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CHEMBLOCK-ZINC00217319

 MMsINC code: MMs00502675
Type: Neutral
Formula: C13H19N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CC)CC
InChI:   InChI=1/C13H19N3O/c1-5-10(6-2)16-12-11(13(17)15-16)8(3)7-9(4)14-12/h7,10H,5-6H2,1-4H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=47.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -3.33511  SlogP: 3.21034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181528  Sterimol/B1: 2.38339  Sterimol/B2: 4.69142  Sterimol/B3: 5.71435
  Sterimol/B4: 6.12705  Sterimol/L: 12.4972 
 
 Surface and Volume Properties
  Accessible surface: 480.073  Positive charged surface: 326.559  Negative charged surface: 148.199  Volume: 242.5
  Hydrophobic surface: 366.498  Hydrophilic surface: 113.575
 
 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: no related molecules available.