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ACROSORGANICS-ZINC00058143

 MMsINC code: MMs00003559
Type: Neutral
Formula: C9H8BrN3
SMILES:   Brc1c([nH]nc1N)-c1ccccc1
InChI:   InChI=1/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.088 g/mol  logS: -3.33863  SlogP: 2.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402085  Sterimol/B1: 2.75542  Sterimol/B2: 3.11948  Sterimol/B3: 3.88942
  Sterimol/B4: 4.04722  Sterimol/L: 12.3226 
 
 Surface and Volume Properties
  Accessible surface: 384.607  Positive charged surface: 186.902  Negative charged surface: 197.706  Volume: 183.75
  Hydrophobic surface: 251.356  Hydrophilic surface: 133.251
 
 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.