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APOLLO-ZINC02528151

 MMsINC code: MMs00052908
Type: Neutral
Formula: C9H7BrN2
SMILES:   Brc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.073 g/mol  logS: -2.79736  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.86544e-07  Sterimol/B1: 2.16099  Sterimol/B2: 2.17101  Sterimol/B3: 2.58015
  Sterimol/B4: 4.94511  Sterimol/L: 12.7516 
 
 Surface and Volume Properties
  Accessible surface: 366.295  Positive charged surface: 166.506  Negative charged surface: 199.79  Volume: 178.5
  Hydrophobic surface: 328.486  Hydrophilic surface: 37.809
 
 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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Ions/Tautomers related molecules


MMs00052909
APOLLO-ZINC02528151