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KEYORGANICS-ZINC01401962

 MMsINC code: MMs02107089
Type: Neutral
Formula: C10H9BrN2
SMILES:   Brc1ccc(cc1)-c1n[nH]c(c1)C
InChI:   InChI=1/C10H9BrN2/c1-7-6-10(13-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=35.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.1 g/mol  logS: -3.61988  SlogP: 3.14762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790184  Sterimol/B1: 2.16929  Sterimol/B2: 2.51193  Sterimol/B3: 3.25133
  Sterimol/B4: 4.34455  Sterimol/L: 13.9829 
 
 Surface and Volume Properties
  Accessible surface: 407.002  Positive charged surface: 184.329  Negative charged surface: 222.673  Volume: 192.875
  Hydrophobic surface: 337.773  Hydrophilic surface: 69.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.