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ASINEX-ZINC04786274

 MMsINC code: MMs00370900
Type: Neutral
Formula: C17H20N6O4
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CCOC
InChI:   InChI=1/C17H20N6O4/c1-22-14-13(15(24)20-17(22)25)23(8-9-26-2)16(19-14)21-18-10-11-4-6-12(27-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H,20,24,25)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.385 g/mol  logS: -3.21111  SlogP: 1.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290014  Sterimol/B1: 2.47553  Sterimol/B2: 2.83893  Sterimol/B3: 3.46091
  Sterimol/B4: 10.7999  Sterimol/L: 17.4273 
 
 Surface and Volume Properties
  Accessible surface: 659.905  Positive charged surface: 496.292  Negative charged surface: 163.613  Volume: 339
  Hydrophobic surface: 462.288  Hydrophilic surface: 197.617
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.