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PUBCHEM-ZINC05931507

 MMsINC code: MMs03449981
Type: Neutral
Formula: C13H15N5O4
SMILES:   O1C(C#C)(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1C
InChI:   InChI=1/C13H15N5O4/c1-3-13(4-19)9(21)8(20)12(22-13)18-6(2)17-7-10(14)15-5-16-11(7)18/h1,5,8-9,12,19-21H,4H2,2H3,(H2,14,15,16)/t8-,9+,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.294 g/mol  logS: -1.87362  SlogP: -1.57267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145435  Sterimol/B1: 2.00691  Sterimol/B2: 3.04997  Sterimol/B3: 4.44259
  Sterimol/B4: 8.32746  Sterimol/L: 12.6439 
 
 Surface and Volume Properties
  Accessible surface: 486.64  Positive charged surface: 347.374  Negative charged surface: 139.266  Volume: 264.875
  Hydrophobic surface: 218.668  Hydrophilic surface: 267.972
 
 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


MMs03449982
PUBCHEM-ZINC05931507