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PUBCHEM-ZINC05828072

 MMsINC code: MMs03403641
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(C#C)(CO)C(O)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H13N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,7-9,15-17H,5H2,(H2,12,13,18)/t7-,8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.99106  SlogP: -2.26469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182484  Sterimol/B1: 2.27025  Sterimol/B2: 2.30532  Sterimol/B3: 5.68536
  Sterimol/B4: 5.81301  Sterimol/L: 12.7309 
 
 Surface and Volume Properties
  Accessible surface: 466.732  Positive charged surface: 298.367  Negative charged surface: 168.365  Volume: 231
  Hydrophobic surface: 213.302  Hydrophilic surface: 253.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03403642
PUBCHEM-ZINC05828072