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CHEMSTAR-ZINC03024061

 MMsINC code: MMs01082717
Type: Neutral
Formula: C14H11Br2N3O2
SMILES:   Brc1cc(cc(Br)c1O)\C=N/NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C14H11Br2N3O2/c1-8-2-3-10(7-17-8)14(21)19-18-6-9-4-11(15)13(20)12(16)5-9/h2-7,20H,1H3,(H,19,21)/b18-6-

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Potential Energy
Epot(MMFF94)=123.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.069 g/mol  logS: -4.41223  SlogP: 3.38452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299494  Sterimol/B1: 2.77048  Sterimol/B2: 3.01578  Sterimol/B3: 3.99923
  Sterimol/B4: 6.77968  Sterimol/L: 15.8939 
 
 Surface and Volume Properties
  Accessible surface: 540.078  Positive charged surface: 238.258  Negative charged surface: 301.82  Volume: 298.125
  Hydrophobic surface: 413.141  Hydrophilic surface: 126.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.