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PUBCHEM-ZINC06072065

 MMsINC code: MMs03524932
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc(ncc1C)N
InChI:   InChI=1/C14H17N3O3/c1-8-7-16-14(15)17-12(8)9-5-10(18-2)13(20-4)11(6-9)19-3/h5-7H,1-4H3,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -3.31715  SlogP: 2.06002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112153  Sterimol/B1: 2.2017  Sterimol/B2: 3.65181  Sterimol/B3: 4.7166
  Sterimol/B4: 8.00617  Sterimol/L: 13.7457 
 
 Surface and Volume Properties
  Accessible surface: 512.639  Positive charged surface: 423.819  Negative charged surface: 86.0256  Volume: 262.5
  Hydrophobic surface: 382.418  Hydrophilic surface: 130.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.