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PUBCHEM-ZINC06425437

 MMsINC code: MMs03724956
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1C(CO)C(N)CC1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O4/c1-2-6-4-14(11(17)13-10(6)16)9-3-7(12)8(5-15)18-9/h4,7-9,15H,2-3,5,12H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.70203  SlogP: -0.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128515  Sterimol/B1: 2.38032  Sterimol/B2: 3.80829  Sterimol/B3: 4.78836
  Sterimol/B4: 5.24756  Sterimol/L: 13.5315 
 
 Surface and Volume Properties
  Accessible surface: 465.19  Positive charged surface: 332.351  Negative charged surface: 132.839  Volume: 231.125
  Hydrophobic surface: 227.915  Hydrophilic surface: 237.275
 
 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


MMs03724957
PUBCHEM-ZINC06425437