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CHEMBRIDGE-ZINC00200691

 MMsINC code: MMs00595140
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(NC(C)c1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C13H17N3O/c1-4-12(17)14-9(2)13-15-10-7-5-6-8-11(10)16(13)3/h5-9H,4H2,1-3H3,(H,14,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.21288  SlogP: 2.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100318  Sterimol/B1: 2.37007  Sterimol/B2: 3.86841  Sterimol/B3: 4.93387
  Sterimol/B4: 5.05245  Sterimol/L: 14.9303 
 
 Surface and Volume Properties
  Accessible surface: 480.704  Positive charged surface: 327.837  Negative charged surface: 152.867  Volume: 238.375
  Hydrophobic surface: 383.6  Hydrophilic surface: 97.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.