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PUBCHEM-ZINC05828073

 MMsINC code: MMs03403643
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(C#C)(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H13N5O4/c1-2-12(3-18)8(20)7(19)11(21-12)17-5-16-6-9(13)14-4-15-10(6)17/h1,4-5,7-8,11,18-20H,3H2,(H2,13,14,15)/t7-,8+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.88133  SlogP: -1.88109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105258  Sterimol/B1: 2.32516  Sterimol/B2: 3.54394  Sterimol/B3: 5.14628
  Sterimol/B4: 5.65407  Sterimol/L: 13.6858 
 
 Surface and Volume Properties
  Accessible surface: 497.368  Positive charged surface: 356.341  Negative charged surface: 141.026  Volume: 250.875
  Hydrophobic surface: 214.247  Hydrophilic surface: 283.121
 
 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


MMs03403644
PUBCHEM-ZINC05828073