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PUBCHEM-ZINC02037682

 MMsINC code: MMs02862115
Type: Neutral
Formula: C7H10Br2N4
SMILES:   Brc1nc(nc(Br)n1)NC(CC)C
InChI:   InChI=1/C7H10Br2N4/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H,10,11,12,13)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.993 g/mol  logS: -5.08885  SlogP: 2.607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17031  Sterimol/B1: 2.84126  Sterimol/B2: 3.60298  Sterimol/B3: 4.23995
  Sterimol/B4: 5.61609  Sterimol/L: 11.7797 
 
 Surface and Volume Properties
  Accessible surface: 446.744  Positive charged surface: 179.83  Negative charged surface: 266.914  Volume: 212.625
  Hydrophobic surface: 343.678  Hydrophilic surface: 103.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.