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PUBCHEM-ZINC05420928

 MMsINC code: MMs03264066
Type: Neutral
Formula: C13H16N6O4
SMILES:   O1C(C(=O)NCC=C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H16N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h2,4-5,7-9,13,20-21H,1,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.309 g/mol  logS: -1.83402  SlogP: -1.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348775  Sterimol/B1: 2.22644  Sterimol/B2: 3.37839  Sterimol/B3: 3.9366
  Sterimol/B4: 4.84954  Sterimol/L: 18.128 
 
 Surface and Volume Properties
  Accessible surface: 554.213  Positive charged surface: 396.586  Negative charged surface: 157.626  Volume: 279.375
  Hydrophobic surface: 215.597  Hydrophilic surface: 338.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03264067
PUBCHEM-ZINC05420928