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IBS-ZINC02448311

 MMsINC code: MMs01867638
Type: Neutral
Formula: C16H19BrN4O
SMILES:   Brc1cc(ccc1)C(NNC(=O)c1[nH]nc(c1)C(C)(C)C)=C
InChI:   InChI=1/C16H19BrN4O/c1-10(11-6-5-7-12(17)8-11)18-21-15(22)13-9-14(20-19-13)16(2,3)4/h5-9,18H,1H2,2-4H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=83.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.259 g/mol  logS: -4.15603  SlogP: 3.375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206816  Sterimol/B1: 2.21238  Sterimol/B2: 4.74045  Sterimol/B3: 4.89213
  Sterimol/B4: 5.1675  Sterimol/L: 18.2856 
 
 Surface and Volume Properties
  Accessible surface: 598.491  Positive charged surface: 284.341  Negative charged surface: 314.15  Volume: 316
  Hydrophobic surface: 403.06  Hydrophilic surface: 195.431
 
 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.