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PUBCHEM-ZINC03715994

 MMsINC code: MMs03055292
Type: Neutral
Formula: C12H15N3O
SMILES:   O(C)c1c(cc(cc1C)C)-c1[nH]nc(N)c1
InChI:   InChI=1/C12H15N3O/c1-7-4-8(2)12(16-3)9(5-7)10-6-11(13)15-14-10/h4-6H,1-3H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=36.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.93301  SlogP: 2.28434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719892  Sterimol/B1: 2.13513  Sterimol/B2: 2.78747  Sterimol/B3: 3.34559
  Sterimol/B4: 8.32864  Sterimol/L: 12.6179 
 
 Surface and Volume Properties
  Accessible surface: 441.893  Positive charged surface: 307.426  Negative charged surface: 134.467  Volume: 220.875
  Hydrophobic surface: 305.255  Hydrophilic surface: 136.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.