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NANOSIN-ZINC01505598

 MMsINC code: MMs02194922
Type: Neutral
Formula: C15H10BrN3O
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C15H10BrN3O/c16-12-5-11(7-17-8-12)15(20)19-13-6-10-3-1-2-4-14(10)18-9-13/h1-9H,(H,19,20)

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Potential Energy
Epot(MMFF94)=86.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.169 g/mol  logS: -3.77566  SlogP: 3.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128679  Sterimol/B1: 2.26263  Sterimol/B2: 3.08298  Sterimol/B3: 3.16208
  Sterimol/B4: 5.97696  Sterimol/L: 16.4599 
 
 Surface and Volume Properties
  Accessible surface: 509.514  Positive charged surface: 266.375  Negative charged surface: 237.732  Volume: 266.375
  Hydrophobic surface: 433.426  Hydrophilic surface: 76.088
 
 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.