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PUBCHEM-ZINC06459524

MMsINC code: MMs03747295

Type: Neutral
Formula: C18H17N3O3
SMILES:   Oc1n(c2c(cccc2)c1N=NC(=O)c1ccc(O)cc1)C(C)C
InChI:   InChI=1/C18H17N3O3/c1-11(2)21-15-6-4-3-5-14(15)16(18(21)24)19-20-17(23)12-7-9-13(22)10-8-12/h3-11,22,24H,1-2H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -4.03472  SlogP: 4.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306709  Sterimol/B1: 2.37159  Sterimol/B2: 2.48595  Sterimol/B3: 4.8774
  Sterimol/B4: 8.3961  Sterimol/L: 16.6616 
 
 Surface and Volume Properties
  Accessible surface: 573.922  Positive charged surface: 315.555  Negative charged surface: 252.498  Volume: 306.875
  Hydrophobic surface: 420.245  Hydrophilic surface: 153.677
 
 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.