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PUBCHEM-ZINC06072237

 MMsINC code: MMs03525093
Type: Neutral
Formula: C5H6BrN3O
SMILES:   BrC=1C=NC(=O)N(C)C=1N
InChI:   InChI=1/C5H6BrN3O/c1-9-4(7)3(6)2-8-5(9)10/h2H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.027 g/mol  logS: -1.46701  SlogP: 0.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312224  Sterimol/B1: 2.16847  Sterimol/B2: 2.51308  Sterimol/B3: 4.01144
  Sterimol/B4: 4.23984  Sterimol/L: 9.22588 
 
 Surface and Volume Properties
  Accessible surface: 315.024  Positive charged surface: 172.332  Negative charged surface: 142.692  Volume: 141.75
  Hydrophobic surface: 176.719  Hydrophilic surface: 138.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.