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NCID-ZINC05086445

 MMsINC code: MMs02439430
Type: Neutral
Formula: C15H18N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1nc[n+]([O-])c2\N=C/N(C)C)C#N
InChI:   InChI=1/C15H18N6O5/c1-19(2)6-17-14-10-8(3-16)4-20(13(10)18-7-21(14)25)15-12(24)11(23)9(5-22)26-15/h4,6-7,9,11-12,15,22-24H,5H2,1-2H3/b17-6-/t9-,11+,12+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.346 g/mol  logS: -2.35593  SlogP: -1.53022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129715  Sterimol/B1: 3.03929  Sterimol/B2: 4.43403  Sterimol/B3: 4.78452
  Sterimol/B4: 5.93183  Sterimol/L: 15.5992 
 
 Surface and Volume Properties
  Accessible surface: 567.378  Positive charged surface: 415.788  Negative charged surface: 149.073  Volume: 312.625
  Hydrophobic surface: 268.182  Hydrophilic surface: 299.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02439431
NCID-ZINC05086445