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PUBCHEM-ZINC00988038

 MMsINC code: MMs02750488
Type: Neutral
Formula: C18H13BrN4
SMILES:   Brc1cc(ccc1)-c1nnc(c2nn(cc12)-c1ccccc1)C
InChI:   InChI=1/C18H13BrN4/c1-12-17-16(11-23(22-17)15-8-3-2-4-9-15)18(21-20-12)13-6-5-7-14(19)10-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.234 g/mol  logS: -5.91911  SlogP: 4.55342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247413  Sterimol/B1: 2.27235  Sterimol/B2: 2.94145  Sterimol/B3: 3.46636
  Sterimol/B4: 10.7798  Sterimol/L: 15.0109 
 
 Surface and Volume Properties
  Accessible surface: 568.599  Positive charged surface: 236.167  Negative charged surface: 322.128  Volume: 310.25
  Hydrophobic surface: 501.752  Hydrophilic surface: 66.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.