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NCID-ZINC01639456

 MMsINC code: MMs02281701
Type: Neutral
Formula: C11H17N3O5
SMILES:   O1C(CO)C(N(O)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O5/c1-6-4-14(11(17)12-10(6)16)9-3-7(13(2)18)8(5-15)19-9/h4,7-9,15,18H,3,5H2,1-2H3,(H,12,16,17)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: -0.06578  SlogP: -0.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28689  Sterimol/B1: 3.26186  Sterimol/B2: 3.65449  Sterimol/B3: 5.3138
  Sterimol/B4: 6.20512  Sterimol/L: 11.13 
 
 Surface and Volume Properties
  Accessible surface: 465.981  Positive charged surface: 332.501  Negative charged surface: 133.48  Volume: 237.125
  Hydrophobic surface: 248.821  Hydrophilic surface: 217.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.