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IBS-ZINC02395787

 MMsINC code: MMs01850233
Type: Neutral
Formula: C14H9BrN4OS
SMILES:   Brc1oc(cc1)C=1Sc2n(N=1)c(nn2)-c1cc(ccc1)C
InChI:   InChI=1/C14H9BrN4OS/c1-8-3-2-4-9(7-8)12-16-17-14-19(12)18-13(21-14)10-5-6-11(15)20-10/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=78.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.223 g/mol  logS: -7.72836  SlogP: 3.92462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821876  Sterimol/B1: 2.55616  Sterimol/B2: 2.88993  Sterimol/B3: 5.50167
  Sterimol/B4: 5.56705  Sterimol/L: 16.2268 
 
 Surface and Volume Properties
  Accessible surface: 545.499  Positive charged surface: 210.463  Negative charged surface: 335.036  Volume: 280.125
  Hydrophobic surface: 457.501  Hydrophilic surface: 87.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.