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NCID-ZINC05519753

 MMsINC code: MMs02470193
Type: Neutral
Formula: C11H14N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)/C(=N/O)/N
InChI:   InChI=1/C11H14N6O5/c12-9(16-21)5-6-10(14-2-13-5)17(3-15-6)11-8(20)7(19)4(1-18)22-11/h2-4,7-8,11,18-21H,1H2,(H2,12,16)/t4-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.27 g/mol  logS: -1.1508  SlogP: -2.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587252  Sterimol/B1: 2.49689  Sterimol/B2: 2.69977  Sterimol/B3: 4.33293
  Sterimol/B4: 6.31092  Sterimol/L: 15.4815 
 
 Surface and Volume Properties
  Accessible surface: 508.14  Positive charged surface: 391.376  Negative charged surface: 116.764  Volume: 251.125
  Hydrophobic surface: 161.427  Hydrophilic surface: 346.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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


MMs02470194
NCID-ZINC05519753