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ENAMINE-ZINC03723276

 MMsINC code: MMs01526438
Type: Neutral
Formula: C8H7BrN4
SMILES:   Brc1cc(ccc1)-c1nc([nH]n1)N
InChI:   InChI=1/C8H7BrN4/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)

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Potential Energy
Epot(MMFF94)=29.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.076 g/mol  logS: -4.08205  SlogP: 1.8164  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.31261e-07  Sterimol/B1: 2.16572  Sterimol/B2: 2.16628  Sterimol/B3: 2.63442
  Sterimol/B4: 6.28129  Sterimol/L: 12.235 
 
 Surface and Volume Properties
  Accessible surface: 389.613  Positive charged surface: 193.372  Negative charged surface: 196.241  Volume: 179.75
  Hydrophobic surface: 230.049  Hydrophilic surface: 159.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.