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NCID-ZINC05441097

 MMsINC code: MMs02463466
Type: Neutral
Formula: C13H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2\N=C/N(C)C
InChI:   InChI=1/C13H18N6O4/c1-18(2)6-16-11-7-3-17-19(12(7)15-5-14-11)13-10(22)9(21)8(4-20)23-13/h3,5-6,8-10,13,20-22H,4H2,1-2H3/b16-6-/t8-,9+,10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.19197  SlogP: -1.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674686  Sterimol/B1: 2.93139  Sterimol/B2: 3.33472  Sterimol/B3: 3.96806
  Sterimol/B4: 5.03871  Sterimol/L: 16.2295 
 
 Surface and Volume Properties
  Accessible surface: 552.731  Positive charged surface: 456.477  Negative charged surface: 91.2149  Volume: 285.125
  Hydrophobic surface: 327.175  Hydrophilic surface: 225.556
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02463467
NCID-ZINC05441097