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PUBCHEM-ZINC06521213

 MMsINC code: MMs03779618
Type: Neutral
Formula: C11H17N3O5
SMILES:   O1C(C(O)CO)C(N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O5/c1-5-3-14(11(18)13-10(5)17)8-2-6(12)9(19-8)7(16)4-15/h3,6-9,15-16H,2,4,12H2,1H3,(H,13,17,18)/t6-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: 0.01573  SlogP: -1.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953018  Sterimol/B1: 2.6334  Sterimol/B2: 2.68751  Sterimol/B3: 4.1222
  Sterimol/B4: 6.68584  Sterimol/L: 13.2068 
 
 Surface and Volume Properties
  Accessible surface: 473.507  Positive charged surface: 329.319  Negative charged surface: 144.188  Volume: 237.875
  Hydrophobic surface: 222.75  Hydrophilic surface: 250.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03779619
PUBCHEM-ZINC06521213