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ASINEX-ZINC00781518

 MMsINC code: MMs00161314
Type: Neutral
Formula: C18H15BrN6O4
SMILES:   BrC1=CN(CC(=O)Nc2ncccc2)C(=O)N(CC(=O)Nc2ncccc2)C1=O
InChI:   InChI=1/C18H15BrN6O4/c19-12-9-24(10-15(26)22-13-5-1-3-7-20-13)18(29)25(17(12)28)11-16(27)23-14-6-2-4-8-21-14/h1-9H,10-11H2,(H,20,22,26)(H,21,23,27)

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Potential Energy
Epot(MMFF94)=65.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.26 g/mol  logS: -3.45925  SlogP: 1.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788357  Sterimol/B1: 2.097  Sterimol/B2: 3.97941  Sterimol/B3: 4.24639
  Sterimol/B4: 9.23639  Sterimol/L: 19.3693 
 
 Surface and Volume Properties
  Accessible surface: 676.965  Positive charged surface: 384.528  Negative charged surface: 292.438  Volume: 362.25
  Hydrophobic surface: 503.993  Hydrophilic surface: 172.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.