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CHEMSTAR-ZINC04014184

 MMsINC code: MMs01086414
Type: Tautomer
Formula: C7H8BrN3
SMILES:   Brc1cc(cc(N)c1)C(N)=N
InChI:   InChI=1/C7H8BrN3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.066 g/mol  logS: -2.64903  SlogP: 1.31537  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.57674e-07  Sterimol/B1: 2.16475  Sterimol/B2: 2.16725  Sterimol/B3: 2.92893
  Sterimol/B4: 6.80266  Sterimol/L: 10.3701 
 
 Surface and Volume Properties
  Accessible surface: 354.159  Positive charged surface: 167.81  Negative charged surface: 186.35  Volume: 162.5
  Hydrophobic surface: 178.968  Hydrophilic surface: 175.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01086413
CHEMSTAR-ZINC04014184