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MAYBRIDGE-ZINC00165451

 MMsINC code: MMs02144994
Type: Neutral
Formula: C11H15N3O
SMILES:   O=C1n2nc(cc2NC(=C1)C)C(C)(C)C
InChI:   InChI=1/C11H15N3O/c1-7-5-10(15)14-9(12-7)6-8(13-14)11(2,3)4/h5-6,12H,1-4H3

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Potential Energy
Epot(MMFF94)=66.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.85623  SlogP: 2.1501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724183  Sterimol/B1: 2.80064  Sterimol/B2: 3.49865  Sterimol/B3: 3.60266
  Sterimol/B4: 5.47991  Sterimol/L: 12.8715 
 
 Surface and Volume Properties
  Accessible surface: 420.779  Positive charged surface: 251.749  Negative charged surface: 169.03  Volume: 206.375
  Hydrophobic surface: 287.507  Hydrophilic surface: 133.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.