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NCID-ZINC05956565

 MMsINC code: MMs02513556
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7512 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: 0.0658834  Sterimol/B1: 3.04422  Sterimol/B2: 3.50102  Sterimol/B3: 4.57314
  Sterimol/B4: 5.80405  Sterimol/L: 13.9186 
 
 Surface and Volume Properties
  Accessible surface: 493.876  Positive charged surface: 363.65  Negative charged surface: 130.226  Volume: 241.625
  Hydrophobic surface: 302.83  Hydrophilic surface: 191.046
 
 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.