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PUBCHEM-ZINC02391776

 MMsINC code: MMs02887161
Type: Neutral
Formula: C14H12BrN5
SMILES:   Brc1cc(Nc2ncnc3c2cc(N)c(N)c3)ccc1
InChI:   InChI=1/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.189 g/mol  logS: -4.59815  SlogP: 3.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185107  Sterimol/B1: 2.097  Sterimol/B2: 3.98167  Sterimol/B3: 4.32817
  Sterimol/B4: 5.58417  Sterimol/L: 15.2674 
 
 Surface and Volume Properties
  Accessible surface: 505.578  Positive charged surface: 274.934  Negative charged surface: 225.366  Volume: 267
  Hydrophobic surface: 328.174  Hydrophilic surface: 177.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.