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KEYORGANICS-ZINC01405379

 MMsINC code: MMs02109013
Type: Neutral
Formula: C16H17N3O3
SMILES:   o1c(ccc1C)CNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C16H17N3O3/c1-10-4-5-11(22-10)8-17-16-12-6-14(20-2)15(21-3)7-13(12)18-9-19-16/h4-7,9H,8H2,1-3H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -4.17576  SlogP: 3.42692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425852  Sterimol/B1: 2.41534  Sterimol/B2: 4.73021  Sterimol/B3: 5.00054
  Sterimol/B4: 7.14968  Sterimol/L: 16.9556 
 
 Surface and Volume Properties
  Accessible surface: 570.475  Positive charged surface: 414.16  Negative charged surface: 150.932  Volume: 285.25
  Hydrophobic surface: 456.031  Hydrophilic surface: 114.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.