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PHARMEK-ZINC01896455

 MMsINC code: MMs02624005
Type: Neutral
Formula: C15H17BrN4O
SMILES:   Brc1ccc(cc1)C(NNC(=O)c1[nH]nc(c1)C(C)C)=C
InChI:   InChI=1/C15H17BrN4O/c1-9(2)13-8-14(19-18-13)15(21)20-17-10(3)11-4-6-12(16)7-5-11/h4-9,17H,3H2,1-2H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=75.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.232 g/mol  logS: -3.95426  SlogP: 3.2009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187401  Sterimol/B1: 2.01715  Sterimol/B2: 4.03953  Sterimol/B3: 4.46183
  Sterimol/B4: 4.69619  Sterimol/L: 19.3961 
 
 Surface and Volume Properties
  Accessible surface: 582.748  Positive charged surface: 274.971  Negative charged surface: 307.778  Volume: 299
  Hydrophobic surface: 392.574  Hydrophilic surface: 190.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.