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ASINEX-ZINC00714337

 MMsINC code: MMs00152283
Type: Neutral
Formula: C16H15BrN4O2
SMILES:   Brc1cc(C2c3c(OC(N)=C2C#N)[nH]nc3C)c(OCC)cc1
InChI:   InChI=1/C16H15BrN4O2/c1-3-22-12-5-4-9(17)6-10(12)14-11(7-18)15(19)23-16-13(14)8(2)20-21-16/h4-6,14H,3,19H2,1-2H3,(H,20,21)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.226 g/mol  logS: -4.81612  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374286  Sterimol/B1: 3.06027  Sterimol/B2: 4.88965  Sterimol/B3: 5.52856
  Sterimol/B4: 7.83251  Sterimol/L: 12.7074 
 
 Surface and Volume Properties
  Accessible surface: 548.66  Positive charged surface: 278.646  Negative charged surface: 270.014  Volume: 305.875
  Hydrophobic surface: 348.303  Hydrophilic surface: 200.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.