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CHEMDIV-ZINC03715875

 MMsINC code: MMs00916720
Type: Neutral
Formula: C9H7BrN2O
SMILES:   Brc1ccc(cc1)-c1noc(N)c1
InChI:   InChI=1/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.072 g/mol  logS: -3.54894  SlogP: 2.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05553e-07  Sterimol/B1: 2.1641  Sterimol/B2: 2.1679  Sterimol/B3: 2.49817
  Sterimol/B4: 5.09808  Sterimol/L: 13.7528 
 
 Surface and Volume Properties
  Accessible surface: 383.418  Positive charged surface: 165.184  Negative charged surface: 218.233  Volume: 181.25
  Hydrophobic surface: 271.768  Hydrophilic surface: 111.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.