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ASINEX-ZINC04387056

 MMsINC code: MMs00331900
Type: Neutral
Formula: C15H16N4O4
SMILES:   O(C)c1ccc(OC)cc1C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C15H16N4O4/c1-22-7-3-4-10(23-2)8(5-7)9-6-11(20)17-13-12(9)14(21)19-15(16)18-13/h3-5,9H,6H2,1-2H3,(H4,16,17,18,19,20,21)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -2.98618  SlogP: -0.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270889  Sterimol/B1: 2.57371  Sterimol/B2: 2.80712  Sterimol/B3: 6.10442
  Sterimol/B4: 9.23594  Sterimol/L: 12.6917 
 
 Surface and Volume Properties
  Accessible surface: 525.443  Positive charged surface: 385.21  Negative charged surface: 140.233  Volume: 277
  Hydrophobic surface: 286.419  Hydrophilic surface: 239.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.