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PUBCHEM-ZINC03871308

 MMsINC code: MMs03080370
Type: Neutral
Formula: C17H17BrN4O
SMILES:   Brc1c2nc3c(nc2ccc1)cccc3C(=O)NCCN(C)C
InChI:   InChI=1/C17H17BrN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)21-16-12(18)6-4-8-14(16)20-13/h3-8H,9-10H2,1-2H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.254 g/mol  logS: -3.63397  SlogP: 2.8369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162218  Sterimol/B1: 2.41565  Sterimol/B2: 3.78943  Sterimol/B3: 5.69581
  Sterimol/B4: 6.05541  Sterimol/L: 17.6936 
 
 Surface and Volume Properties
  Accessible surface: 586.451  Positive charged surface: 374.316  Negative charged surface: 212.134  Volume: 318.375
  Hydrophobic surface: 507.333  Hydrophilic surface: 79.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03080371
PUBCHEM-ZINC03871308