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PUBCHEM-ZINC06320761

 MMsINC code: MMs03672256
Type: Neutral
Formula: C7H4BrN5
SMILES:   Brc1c2n(nc1)C(N)=C(C=N2)C#N
InChI:   InChI=1/C7H4BrN5/c8-5-3-12-13-6(10)4(1-9)2-11-7(5)13/h2-3H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.048 g/mol  logS: -2.12791  SlogP: 1.01238  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3047e-07  Sterimol/B1: 2.16574  Sterimol/B2: 2.16626  Sterimol/B3: 2.40407
  Sterimol/B4: 5.75834  Sterimol/L: 12.106 
 
 Surface and Volume Properties
  Accessible surface: 367.406  Positive charged surface: 178.377  Negative charged surface: 189.029  Volume: 168.375
  Hydrophobic surface: 191.946  Hydrophilic surface: 175.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.