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PUBCHEM-ZINC00337901

 MMsINC code: MMs02658370
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C(N(C)C)c1cc(cnc1)C(=O)N(C)C
InChI:   InChI=1/C11H15N3O2/c1-13(2)10(15)8-5-9(7-12-6-8)11(16)14(3)4/h5-7H,1-4H3

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Potential Energy
Epot(MMFF94)=137.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -0.20702  SlogP: 0.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383172  Sterimol/B1: 2.48654  Sterimol/B2: 3.3376  Sterimol/B3: 3.40252
  Sterimol/B4: 5.26128  Sterimol/L: 13.5359 
 
 Surface and Volume Properties
  Accessible surface: 434.392  Positive charged surface: 364.905  Negative charged surface: 69.4871  Volume: 214.375
  Hydrophobic surface: 350.251  Hydrophilic surface: 84.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.