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NCID-ZINC05188341

 MMsINC code: MMs02447079
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1C(CNC)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O4/c1-6-5-14(11(17)13-10(6)16)9-3-7(15)8(18-9)4-12-2/h5,7-9,12,15H,3-4H2,1-2H3,(H,13,16,17)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.26239  SlogP: -0.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639364  Sterimol/B1: 2.00975  Sterimol/B2: 2.78238  Sterimol/B3: 3.51831
  Sterimol/B4: 7.80374  Sterimol/L: 13.6561 
 
 Surface and Volume Properties
  Accessible surface: 474.415  Positive charged surface: 347.381  Negative charged surface: 127.034  Volume: 231.125
  Hydrophobic surface: 288.093  Hydrophilic surface: 186.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02447080
NCID-ZINC05188341