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NCID-ZINC01709545

 MMsINC code: MMs02336941
Type: Neutral
Formula: C9H12N2O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=NC=CC1=O
InChI:   InChI=1/C9H12N2O5/c12-3-5-7(14)8(15)9(16-5)11-4-10-2-1-6(11)13/h1-2,4-5,7-9,12,14-15H,3H2/t5-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.02148  SlogP: -2.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101571  Sterimol/B1: 3.09423  Sterimol/B2: 3.65569  Sterimol/B3: 4.18335
  Sterimol/B4: 4.77701  Sterimol/L: 11.0312 
 
 Surface and Volume Properties
  Accessible surface: 397.276  Positive charged surface: 278.414  Negative charged surface: 118.862  Volume: 191.25
  Hydrophobic surface: 183.719  Hydrophilic surface: 213.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02336942
NCID-ZINC01709545