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CHEMSTAR-ZINC04514417

 MMsINC code: MMs01114075
Type: Neutral
Formula: C15H17N3O2
SMILES:   Oc1ccc(-n2c(C)c(cc2C)\C=N/NC(=O)C)cc1
InChI:   InChI=1/C15H17N3O2/c1-10-8-13(9-16-17-12(3)19)11(2)18(10)14-4-6-15(20)7-5-14/h4-9,20H,1-3H3,(H,17,19)/b16-9-

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Potential Energy
Epot(MMFF94)=107.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.20353  SlogP: 2.26974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598276  Sterimol/B1: 2.09046  Sterimol/B2: 2.23157  Sterimol/B3: 4.25036
  Sterimol/B4: 6.98193  Sterimol/L: 15.8781 
 
 Surface and Volume Properties
  Accessible surface: 515.075  Positive charged surface: 310.641  Negative charged surface: 204.433  Volume: 271.25
  Hydrophobic surface: 366.61  Hydrophilic surface: 148.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.