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ASINEX-ZINC00917678

 MMsINC code: MMs00219432
Type: Neutral
Formula: C16H11N5O2
SMILES:   o1c2c(nc1-c1ccccc1)cc(NC(=O)c1nc[nH]n1)cc2
InChI:   InChI=1/C16H11N5O2/c22-15(14-17-9-18-21-14)19-11-6-7-13-12(8-11)20-16(23-13)10-4-2-1-3-5-10/h1-9H,(H,19,22)(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.297 g/mol  logS: -5.10086  SlogP: 2.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00568204  Sterimol/B1: 2.44908  Sterimol/B2: 2.65171  Sterimol/B3: 3.55687
  Sterimol/B4: 5.27661  Sterimol/L: 19.4973 
 
 Surface and Volume Properties
  Accessible surface: 543.476  Positive charged surface: 323.331  Negative charged surface: 220.145  Volume: 273
  Hydrophobic surface: 371.096  Hydrophilic surface: 172.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.