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NCID-ZINC04994991

MMsINC code: MMs02425881

Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=N)N(C)C1=O
InChI:   InChI=1/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/b11-6-/t5-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: 0.03358  SlogP: -1.71623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790035  Sterimol/B1: 3.34896  Sterimol/B2: 3.47778  Sterimol/B3: 4.42509
  Sterimol/B4: 5.05191  Sterimol/L: 12.4996 
 
 Surface and Volume Properties
  Accessible surface: 441.773  Positive charged surface: 319.357  Negative charged surface: 122.417  Volume: 222.125
  Hydrophobic surface: 228.469  Hydrophilic surface: 213.304
 
 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: no related molecules available.