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PUBCHEM-ZINC06505520

 MMsINC code: MMs03774629
Type: Neutral
Formula: C15H17N3O4
SMILES:   O1CCN(CC1)Cc1nc(O)c2c(n1)cc(cc2)C(OC)=O
InChI:   InChI=1/C15H17N3O4/c1-21-15(20)10-2-3-11-12(8-10)16-13(17-14(11)19)9-18-4-6-22-7-5-18/h2-3,8H,4-7,9H2,1H3,(H,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.46021  SlogP: 1.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646715  Sterimol/B1: 2.51602  Sterimol/B2: 3.50417  Sterimol/B3: 4.10608
  Sterimol/B4: 7.04785  Sterimol/L: 16.8101 
 
 Surface and Volume Properties
  Accessible surface: 540.528  Positive charged surface: 409.796  Negative charged surface: 125.196  Volume: 277.5
  Hydrophobic surface: 393.49  Hydrophilic surface: 147.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03774630
PUBCHEM-ZINC06505520