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SPECS-ZINC04665000

 MMsINC code: MMs03942473
Type: Neutral
Formula: C19H11BrN4S
SMILES:   Brc1ccccc1-c1n2N=C(Sc2nn1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H11BrN4S/c20-16-11-4-3-9-15(16)17-21-22-19-24(17)23-18(25-19)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H

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Potential Energy
Epot(MMFF94)=125.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.295 g/mol  logS: -9.06949  SlogP: 5.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291408  Sterimol/B1: 2.55795  Sterimol/B2: 3.17097  Sterimol/B3: 3.79466
  Sterimol/B4: 8.66732  Sterimol/L: 14.8807 
 
 Surface and Volume Properties
  Accessible surface: 572.721  Positive charged surface: 224.525  Negative charged surface: 337.124  Volume: 328.25
  Hydrophobic surface: 505.574  Hydrophilic surface: 67.147
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.