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KEYORGANICS-ZINC01402749

MMsINC code: MMs02107599

Type: Neutral
Formula: C18H17N5O3
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)c1ncn(c1)-c1nc(ccc1)C
InChI:   InChI=1/C18H17N5O3/c1-12-4-3-5-17(21-12)23-10-14(19-11-23)18(25)22-20-9-13-6-7-15(24)16(8-13)26-2/h3-11,24H,1-2H3,(H,22,25)/b20-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -3.0681  SlogP: 2.05382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260155  Sterimol/B1: 2.3766  Sterimol/B2: 2.50706  Sterimol/B3: 2.63015
  Sterimol/B4: 6.62888  Sterimol/L: 20.7857 
 
 Surface and Volume Properties
  Accessible surface: 644.755  Positive charged surface: 424.686  Negative charged surface: 220.069  Volume: 329.625
  Hydrophobic surface: 460.446  Hydrophilic surface: 184.309
 
 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


MMs02107600
KEYORGANICS-ZINC01402749