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CHEMSTAR-ZINC04014184

 MMsINC code: MMs01086413
Type: Neutral
Formula: C7H9BrN3+
SMILES:   Brc1cc(cc(N)c1)C(=[NH2+])N
InChI:   InChI=1/C7H8BrN3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H3,10,11)/p+1

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Potential Energy
Epot(MMFF94)=15.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.074 g/mol  logS: -2.62464  SlogP: -0.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712904  Sterimol/B1: 2.54895  Sterimol/B2: 2.86562  Sterimol/B3: 2.96178
  Sterimol/B4: 6.5756  Sterimol/L: 10.1152 
 
 Surface and Volume Properties
  Accessible surface: 365.402  Positive charged surface: 208.186  Negative charged surface: 157.216  Volume: 167.625
  Hydrophobic surface: 181.25  Hydrophilic surface: 184.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01086414
CHEMSTAR-ZINC04014184