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ASINEX-ZINC04243980

 MMsINC code: MMs00321454
Type: Neutral
Formula: C12H17N3O
SMILES:   OCCn1c2c(nc1C(C)C)cc(N)cc2
InChI:   InChI=1/C12H17N3O/c1-8(2)12-14-10-7-9(13)3-4-11(10)15(12)5-6-16/h3-4,7-8,16H,5-6,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=35.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -1.61276  SlogP: 2.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108763  Sterimol/B1: 2.38251  Sterimol/B2: 2.47518  Sterimol/B3: 4.62865
  Sterimol/B4: 7.67339  Sterimol/L: 12.3323 
 
 Surface and Volume Properties
  Accessible surface: 449.937  Positive charged surface: 315.284  Negative charged surface: 134.654  Volume: 223.875
  Hydrophobic surface: 276.216  Hydrophilic surface: 173.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.