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ENAMINE-ZINC06294477

 MMsINC code: MMs01660644
Type: Neutral
Formula: C14H15N3O4
SMILES:   O(CC)c1ncccc1C(OCC(=O)C(C(=N)C)C#N)=O
InChI:   InChI=1/C14H15N3O4/c1-3-20-13-10(5-4-6-17-13)14(19)21-8-12(18)11(7-15)9(2)16/h4-6,11,16H,3,8H2,1-2H3/b16-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.20199  SlogP: 1.38565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537786  Sterimol/B1: 1.969  Sterimol/B2: 3.32997  Sterimol/B3: 5.19078
  Sterimol/B4: 8.38154  Sterimol/L: 15.9007 
 
 Surface and Volume Properties
  Accessible surface: 555.84  Positive charged surface: 362.889  Negative charged surface: 192.951  Volume: 273.375
  Hydrophobic surface: 345.152  Hydrophilic surface: 210.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01660645
ENAMINE-ZINC06294477