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APOLLO-ZINC02014191

 MMsINC code: MMs00050112
Type: Neutral
Formula: C8H11BrN3+
SMILES:   Brc1cc(ccc1)CNC(=[NH2+])N
InChI:   InChI=1/C8H10BrN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-52.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.101 g/mol  logS: -2.74498  SlogP: -0.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123899  Sterimol/B1: 2.65919  Sterimol/B2: 2.90646  Sterimol/B3: 3.73505
  Sterimol/B4: 6.11893  Sterimol/L: 11.8516 
 
 Surface and Volume Properties
  Accessible surface: 408.799  Positive charged surface: 231.775  Negative charged surface: 177.024  Volume: 187.625
  Hydrophobic surface: 255.477  Hydrophilic surface: 153.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00050113
APOLLO-ZINC02014191