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NCID-ZINC04994726

 MMsINC code: MMs02425776
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C(=CC(=NC1=O)N)C
InChI:   InChI=1/C10H15N3O5/c1-4-2-6(11)12-10(17)13(4)9-8(16)7(15)5(3-14)18-9/h2,5,7-9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.37857  SlogP: -1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245662  Sterimol/B1: 2.09553  Sterimol/B2: 3.83617  Sterimol/B3: 5.29549
  Sterimol/B4: 6.65105  Sterimol/L: 11.8157 
 
 Surface and Volume Properties
  Accessible surface: 437.101  Positive charged surface: 302.701  Negative charged surface: 134.4  Volume: 218.625
  Hydrophobic surface: 185.356  Hydrophilic surface: 251.745
 
 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.