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ENAMINE-ZINC06201730

 MMsINC code: MMs01659572
Type: Neutral
Formula: C15H15N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)N)C)=O)CCC2
InChI:   InChI=1/C15H15N3O4/c1-8(13(16)19)22-15(21)9-4-5-10-11(7-9)17-12-3-2-6-18(12)14(10)20/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.30549  SlogP: 0.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276461  Sterimol/B1: 2.14284  Sterimol/B2: 3.13353  Sterimol/B3: 4.19211
  Sterimol/B4: 5.18772  Sterimol/L: 17.4225 
 
 Surface and Volume Properties
  Accessible surface: 527.004  Positive charged surface: 336.287  Negative charged surface: 190.717  Volume: 270.375
  Hydrophobic surface: 313.888  Hydrophilic surface: 213.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.