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PUBCHEM-ZINC01865826

 MMsINC code: MMs02828628
Type: Neutral
Formula: C13H15Br2N5O2
SMILES:   Brc1cc([nH]c1Br)C(=O)NCCCc1[nH]c(nc1)NC(=O)C
InChI:   InChI=1/C13H15Br2N5O2/c1-7(21)18-13-17-6-8(19-13)3-2-4-16-12(22)10-5-9(14)11(15)20-10/h5-6,20H,2-4H2,1H3,(H,16,22)(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=-0.61353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.104 g/mol  logS: -4.21866  SlogP: 2.58377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477103  Sterimol/B1: 2.48237  Sterimol/B2: 3.68018  Sterimol/B3: 4.59155
  Sterimol/B4: 6.18829  Sterimol/L: 20.0274 
 
 Surface and Volume Properties
  Accessible surface: 626.036  Positive charged surface: 318.518  Negative charged surface: 307.518  Volume: 316.625
  Hydrophobic surface: 447.002  Hydrophilic surface: 179.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.