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ASINEX-ZINC04730432

 MMsINC code: MMs00366890
Type: Neutral
Formula: C19H22N6O3
SMILES:   O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)NC(=O)c2n1C\C=C\C)/C
InChI:   InChI=1/C19H22N6O3/c1-5-6-11-25-15-16(24(3)19(27)21-17(15)26)20-18(25)23-22-12(2)13-7-9-14(28-4)10-8-13/h5-10H,11H2,1-4H3,(H,20,23)(H,21,26,27)/b6-5+,22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -4.20126  SlogP: 2.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390714  Sterimol/B1: 2.36423  Sterimol/B2: 2.38436  Sterimol/B3: 4.72935
  Sterimol/B4: 11.0133  Sterimol/L: 18.3078 
 
 Surface and Volume Properties
  Accessible surface: 668.228  Positive charged surface: 465.138  Negative charged surface: 203.091  Volume: 360
  Hydrophobic surface: 473.843  Hydrophilic surface: 194.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.