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NCID-ZINC05841206

MMsINC code: MMs02505663

Type: Neutral
Formula: C10H13N3O5
SMILES:   O1C(CO)/C(=N\O)/CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H13N3O5/c1-5-3-13(10(16)11-9(5)15)8-2-6(12-17)7(4-14)18-8/h3,7-8,14,17H,2,4H2,1H3,(H,11,15,16)/b12-6+/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.23 g/mol  logS: -0.32217  SlogP: -0.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18808  Sterimol/B1: 2.55151  Sterimol/B2: 3.64266  Sterimol/B3: 4.54232
  Sterimol/B4: 6.58318  Sterimol/L: 11.3639 
 
 Surface and Volume Properties
  Accessible surface: 441.698  Positive charged surface: 279.256  Negative charged surface: 162.442  Volume: 216.375
  Hydrophobic surface: 191.441  Hydrophilic surface: 250.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.