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PUBCHEM-ZINC06242753

 MMsINC code: MMs03633401
Type: Neutral
Formula: C19H15BrN4O
SMILES:   Brc1cc(-c2cc(nc(N)c2C#N)-c2cccnc2)c(OCC)cc1
InChI:   InChI=1/C19H15BrN4O/c1-2-25-18-6-5-13(20)8-15(18)14-9-17(12-4-3-7-23-11-12)24-19(22)16(14)10-21/h3-9,11H,2H2,1H3,(H2,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.26 g/mol  logS: -5.54121  SlogP: 4.42568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176493  Sterimol/B1: 2.14757  Sterimol/B2: 2.4964  Sterimol/B3: 6.45999
  Sterimol/B4: 9.39864  Sterimol/L: 14.2226 
 
 Surface and Volume Properties
  Accessible surface: 606.282  Positive charged surface: 334.086  Negative charged surface: 265.453  Volume: 336.125
  Hydrophobic surface: 439.316  Hydrophilic surface: 166.966
 
 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: no related molecules available.