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PUBCHEM-ZINC00025986

 MMsINC code: MMs02626990
Type: Neutral
Formula: C15H12BrN5
SMILES:   Brc1n(c2ncnc(N)c2c1C#N)CCc1ccccc1
InChI:   InChI=1/C15H12BrN5/c16-13-11(8-17)12-14(18)19-9-20-15(12)21(13)7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.2 g/mol  logS: -5.3228  SlogP: 3.15675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204323  Sterimol/B1: 2.68409  Sterimol/B2: 2.76868  Sterimol/B3: 4.96011
  Sterimol/B4: 5.77684  Sterimol/L: 15.4839 
 
 Surface and Volume Properties
  Accessible surface: 522.292  Positive charged surface: 271.843  Negative charged surface: 245.709  Volume: 282.75
  Hydrophobic surface: 340.177  Hydrophilic surface: 182.115
 
 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.