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ENAMINE-ZINC03518129

MMsINC code: MMs01487347

Type: Neutral
Formula: C11H15N3O4
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)NC(=O)NCC
InChI:   InChI=1/C11H15N3O4/c1-3-12-11(17)13-9(15)7-18-10(16)8-5-4-6-14(8)2/h4-6H,3,7H2,1-2H3,(H2,12,13,15,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -0.98507  SlogP: 0.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0095584  Sterimol/B1: 2.37653  Sterimol/B2: 2.50616  Sterimol/B3: 4.17932
  Sterimol/B4: 4.20333  Sterimol/L: 17.9047 
 
 Surface and Volume Properties
  Accessible surface: 500.115  Positive charged surface: 343.332  Negative charged surface: 156.783  Volume: 233.125
  Hydrophobic surface: 312.142  Hydrophilic surface: 187.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.