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NCID-ZINC01661188

 MMsINC code: MMs02298340
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(OC)c2nc1
InChI:   InChI=1/C11H14N4O5/c1-19-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -1.29218  SlogP: -1.4581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595295  Sterimol/B1: 2.96553  Sterimol/B2: 3.20021  Sterimol/B3: 3.50082
  Sterimol/B4: 5.32934  Sterimol/L: 15.0066 
 
 Surface and Volume Properties
  Accessible surface: 487.059  Positive charged surface: 393.532  Negative charged surface: 93.5265  Volume: 239.5
  Hydrophobic surface: 251.458  Hydrophilic surface: 235.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02298341
NCID-ZINC01661188