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CHEMDIV-ZINC06799763

 MMsINC code: MMs01028250
Type: Neutral
Formula: C16H15BrN4O2
SMILES:   Brc1cc(ccc1)CNC(=O)C(N1N=Cn2c(ccc2)C1=O)C
InChI:   InChI=1/C16H15BrN4O2/c1-11(15(22)18-9-12-4-2-5-13(17)8-12)21-16(23)14-6-3-7-20(14)10-19-21/h2-8,10-11H,9H2,1H3,(H,18,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.226 g/mol  logS: -3.91236  SlogP: 2.4691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060186  Sterimol/B1: 2.33563  Sterimol/B2: 3.35681  Sterimol/B3: 5.1699
  Sterimol/B4: 5.21252  Sterimol/L: 18.0954 
 
 Surface and Volume Properties
  Accessible surface: 592.355  Positive charged surface: 296.826  Negative charged surface: 295.528  Volume: 311.75
  Hydrophobic surface: 438.182  Hydrophilic surface: 154.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.