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NCID-ZINC03589157

 MMsINC code: MMs02380565
Type: Neutral
Formula: C11H17N3O5
SMILES:   O1C(CO)C(NOC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O5/c1-6-4-14(11(17)12-10(6)16)9-3-7(13-18-2)8(5-15)19-9/h4,7-9,13,15H,3,5H2,1-2H3,(H,12,16,17)/t7-,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: -0.33538  SlogP: -0.9311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130728  Sterimol/B1: 2.68747  Sterimol/B2: 4.10503  Sterimol/B3: 4.97587
  Sterimol/B4: 5.78016  Sterimol/L: 13.8286 
 
 Surface and Volume Properties
  Accessible surface: 494.51  Positive charged surface: 362.88  Negative charged surface: 131.629  Volume: 240.5
  Hydrophobic surface: 317.463  Hydrophilic surface: 177.047
 
 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.