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SIAL-ZINC04532469

 MMsINC code: MMs03918309
Type: Neutral
Formula: C14H13BrN4
SMILES:   Brc1ccc(-n2nc3c(c2C)c(nnc3C)C)cc1
InChI:   InChI=1/C14H13BrN4/c1-8-13-10(3)19(12-6-4-11(15)5-7-12)18-14(13)9(2)17-16-8/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.19 g/mol  logS: -4.15071  SlogP: 3.50326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498506  Sterimol/B1: 1.969  Sterimol/B2: 2.54475  Sterimol/B3: 3.14325
  Sterimol/B4: 7.69924  Sterimol/L: 14.5207 
 
 Surface and Volume Properties
  Accessible surface: 498.419  Positive charged surface: 225.64  Negative charged surface: 267.654  Volume: 264.375
  Hydrophobic surface: 437.533  Hydrophilic surface: 60.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.