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IFLAB-ZINC04273338

 MMsINC code: MMs02033853
Type: Neutral
Formula: C17H15BrN4O2
SMILES:   Brc1ccc(cc1)-c1oc(nn1)NC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H15BrN4O2/c1-22(2)14-9-5-11(6-10-14)15(23)19-17-21-20-16(24-17)12-3-7-13(18)8-4-12/h3-10H,1-2H3,(H,19,21,23)

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Potential Energy
Epot(MMFF94)=82.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.237 g/mol  logS: -6.94144  SlogP: 3.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00282033  Sterimol/B1: 2.37524  Sterimol/B2: 2.51404  Sterimol/B3: 3.63316
  Sterimol/B4: 4.81516  Sterimol/L: 21.4033 
 
 Surface and Volume Properties
  Accessible surface: 604.751  Positive charged surface: 322.862  Negative charged surface: 281.889  Volume: 322
  Hydrophobic surface: 492.437  Hydrophilic surface: 112.314
 
 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.