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PUBCHEM-ZINC06069531

 MMsINC code: MMs03522435
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)NO
InChI:   InChI=1/C10H15N3O5/c1-5-3-13(10(16)11-9(5)12-17)8-2-6(15)7(4-14)18-8/h3,6-8,14-15,17H,2,4H2,1H3,(H,11,12,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.29706  SlogP: -0.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121292  Sterimol/B1: 2.55341  Sterimol/B2: 3.16288  Sterimol/B3: 4.69227
  Sterimol/B4: 5.69135  Sterimol/L: 12.7914 
 
 Surface and Volume Properties
  Accessible surface: 457.967  Positive charged surface: 309.993  Negative charged surface: 147.974  Volume: 222.125
  Hydrophobic surface: 220.411  Hydrophilic surface: 237.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.