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NCID-ZINC05956553

 MMsINC code: MMs02513551
Type: Neutral
Formula: C11H15N3O5
SMILES:   O1C(CO)/C(=N\OC)/CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H15N3O5/c1-6-4-14(11(17)12-10(6)16)9-3-7(13-18-2)8(5-15)19-9/h4,8-9,15H,3,5H2,1-2H3,(H,12,16,17)/b13-7+/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -0.7345  SlogP: -0.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622914  Sterimol/B1: 2.23894  Sterimol/B2: 4.19476  Sterimol/B3: 4.72062
  Sterimol/B4: 5.61375  Sterimol/L: 13.9972 
 
 Surface and Volume Properties
  Accessible surface: 494.756  Positive charged surface: 358.848  Negative charged surface: 135.908  Volume: 237.875
  Hydrophobic surface: 304.924  Hydrophilic surface: 189.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.