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IBS-ZINC04899021

 MMsINC code: MMs01906249
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/C=C/c1occc1
InChI:   InChI=1/C13H10BrN3O2/c14-11-7-10(8-15-9-11)13(18)17-16-5-1-3-12-4-2-6-19-12/h1-9H,(H,17,18)/b3-1+,16-5-

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Potential Energy
Epot(MMFF94)=74.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.62779  SlogP: 2.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.94547e-07  Sterimol/B1: 2.16557  Sterimol/B2: 2.16643  Sterimol/B3: 3.11939
  Sterimol/B4: 6.615  Sterimol/L: 17.0137 
 
 Surface and Volume Properties
  Accessible surface: 520.837  Positive charged surface: 243.281  Negative charged surface: 277.556  Volume: 258
  Hydrophobic surface: 412.452  Hydrophilic surface: 108.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.