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MAYBRIDGE-ZINC00165438

 MMsINC code: MMs02144992
Type: Neutral
Formula: C12H17N3O
SMILES:   O=C1Nc2n(nc(c2C(=C1)C)C)C(C)(C)C
InChI:   InChI=1/C12H17N3O/c1-7-6-9(16)13-11-10(7)8(2)14-15(11)12(3,4)5/h6H,1-5H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=53.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -2.48192  SlogP: 2.61342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100849  Sterimol/B1: 3.61904  Sterimol/B2: 3.62926  Sterimol/B3: 4.93776
  Sterimol/B4: 5.61425  Sterimol/L: 11.7206 
 
 Surface and Volume Properties
  Accessible surface: 428.916  Positive charged surface: 259.751  Negative charged surface: 169.165  Volume: 223.75
  Hydrophobic surface: 312.717  Hydrophilic surface: 116.199
 
 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.