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NCID-ZINC05807781

MMsINC code: MMs02498052

Type: Neutral
Formula: C12H19N3O4
SMILES:   O1C(CO)C(NCC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H19N3O4/c1-3-13-8-4-10(19-9(8)6-16)15-5-7(2)11(17)14-12(15)18/h5,8-10,13,16H,3-4,6H2,1-2H3,(H,14,17,18)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.9307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -0.5896  SlogP: -0.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108631  Sterimol/B1: 2.18852  Sterimol/B2: 3.33171  Sterimol/B3: 3.7532
  Sterimol/B4: 8.05197  Sterimol/L: 14.3032 
 
 Surface and Volume Properties
  Accessible surface: 501.444  Positive charged surface: 353.145  Negative charged surface: 148.3  Volume: 251.375
  Hydrophobic surface: 299.812  Hydrophilic surface: 201.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02498053
NCID-ZINC05807781