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PUBCHEM-ZINC05224519

MMsINC code: MMs03225323

Type: Neutral
Formula: C17H20N6O3
SMILES:   O(C)c1ccc(cc1)/C(=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CC)/C
InChI:   InChI=1/C17H20N6O3/c1-5-23-13-14(22(3)17(25)19-15(13)24)18-16(23)21-20-10(2)11-6-8-12(26-4)9-7-11/h6-9H,5H2,1-4H3,(H,18,21)(H,19,24,25)/b20-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.386 g/mol  logS: -3.70184  SlogP: 2.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294823  Sterimol/B1: 2.36474  Sterimol/B2: 2.3824  Sterimol/B3: 3.47409
  Sterimol/B4: 8.67702  Sterimol/L: 17.6149 
 
 Surface and Volume Properties
  Accessible surface: 593.289  Positive charged surface: 419.131  Negative charged surface: 174.159  Volume: 329.875
  Hydrophobic surface: 405.173  Hydrophilic surface: 188.116
 
 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.