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ASINEX-ZINC04535183

 MMsINC code: MMs00348913
Type: Tautomer
Formula: C15H19N3O4
SMILES:   O=C1C(C(=O)C)C(N(CCNCCO)C1=O)c1cccnc1
InChI:   InChI=1/C15H19N3O4/c1-10(20)12-13(11-3-2-4-17-9-11)18(15(22)14(12)21)7-5-16-6-8-19/h2-4,9,12-13,16,19H,5-8H2,1H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -0.30666  SlogP: -0.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102073  Sterimol/B1: 2.42147  Sterimol/B2: 4.69152  Sterimol/B3: 5.01404
  Sterimol/B4: 5.91315  Sterimol/L: 14.9515 
 
 Surface and Volume Properties
  Accessible surface: 529.378  Positive charged surface: 364.974  Negative charged surface: 164.404  Volume: 285.375
  Hydrophobic surface: 340.313  Hydrophilic surface: 189.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00348912
ASINEX-ZINC04535183