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CHEMBRIDGE-ZINC00045430

 MMsINC code: MMs00584665
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1ccc(cc1)\C=C\1/N(N(C(=NC/1=O)C)c1ccccc1)C
InChI:   InChI=1/C18H17N3O2/c1-13-19-18(23)17(12-14-8-10-16(22)11-9-14)20(2)21(13)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b17-12+

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Potential Energy
Epot(MMFF94)=138.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.86945  SlogP: 3.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970783  Sterimol/B1: 2.20204  Sterimol/B2: 2.3909  Sterimol/B3: 5.64829
  Sterimol/B4: 6.67366  Sterimol/L: 16.0868 
 
 Surface and Volume Properties
  Accessible surface: 546.527  Positive charged surface: 331.422  Negative charged surface: 215.105  Volume: 298.25
  Hydrophobic surface: 446.936  Hydrophilic surface: 99.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.