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PUBCHEM-ZINC05116948

 MMsINC code: MMs03204592
Type: Neutral
Formula: C11H11Br2N5O
SMILES:   Brc1cc([nH]c1Br)C(=O)NC\C=C\c1[nH]c(nc1)N
InChI:   InChI=1/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+

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Potential Energy
Epot(MMFF94)=-0.321101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.051 g/mol  logS: -3.97267  SlogP: 2.2882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312255  Sterimol/B1: 3.04027  Sterimol/B2: 3.35506  Sterimol/B3: 3.55277
  Sterimol/B4: 6.1299  Sterimol/L: 17.6733 
 
 Surface and Volume Properties
  Accessible surface: 554.951  Positive charged surface: 261.423  Negative charged surface: 293.528  Volume: 272.875
  Hydrophobic surface: 344.431  Hydrophilic surface: 210.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.