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PUBCHEM-ZINC00432177

 MMsINC code: MMs02682883
Type: Neutral
Formula: C15H10BrN3O
SMILES:   Brc1cc(NC(=O)c2cc3nccnc3cc2)ccc1
InChI:   InChI=1/C15H10BrN3O/c16-11-2-1-3-12(9-11)19-15(20)10-4-5-13-14(8-10)18-7-6-17-13/h1-9H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.169 g/mol  logS: -3.74446  SlogP: 3.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113627  Sterimol/B1: 2.097  Sterimol/B2: 3.24038  Sterimol/B3: 3.47045
  Sterimol/B4: 6.09364  Sterimol/L: 16.3756 
 
 Surface and Volume Properties
  Accessible surface: 509.216  Positive charged surface: 263.015  Negative charged surface: 246.202  Volume: 264.625
  Hydrophobic surface: 427.641  Hydrophilic surface: 81.575
 
 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.