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PUBCHEM-ZINC00043598

 MMsINC code: MMs02629311
Type: Neutral
Formula: C11H15N3O2
SMILES:   OCc1cc(\C=N\NC(=O)N)c(cc1C)C
InChI:   InChI=1/C11H15N3O2/c1-7-3-8(2)10(6-15)4-9(7)5-13-14-11(12)16/h3-5,15H,6H2,1-2H3,(H3,12,14,16)/b13-5+

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Potential Energy
Epot(MMFF94)=49.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.43632  SlogP: 1.06434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150037  Sterimol/B1: 2.41482  Sterimol/B2: 2.47704  Sterimol/B3: 2.50641
  Sterimol/B4: 6.13521  Sterimol/L: 13.4852 
 
 Surface and Volume Properties
  Accessible surface: 436.882  Positive charged surface: 294.281  Negative charged surface: 142.601  Volume: 215.625
  Hydrophobic surface: 233.263  Hydrophilic surface: 203.619
 
 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.