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CHEMBRIDGE-ZINC00752208

 MMsINC code: MMs00642750
Type: Tautomer
Formula: C14H10Br2N2
SMILES:   Brc1cc2n(c(nc2cc1Br)C)-c1ccccc1
InChI:   InChI=1/C14H10Br2N2/c1-9-17-13-7-11(15)12(16)8-14(13)18(9)10-5-3-2-4-6-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.056 g/mol  logS: -5.69552  SlogP: 4.85892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951079  Sterimol/B1: 2.30828  Sterimol/B2: 2.95441  Sterimol/B3: 3.73121
  Sterimol/B4: 8.55432  Sterimol/L: 14.1105 
 
 Surface and Volume Properties
  Accessible surface: 498.055  Positive charged surface: 194.305  Negative charged surface: 303.751  Volume: 267.5
  Hydrophobic surface: 471.496  Hydrophilic surface: 26.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00642749
CHEMBRIDGE-ZINC00752208