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NCID-ZINC03954360

 MMsINC code: MMs02382274
Type: Neutral
Formula: C16H17N3O5
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C4N(C4C3)C)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)/t8-,11-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=85.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -1.89386  SlogP: 1.3798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150725  Sterimol/B1: 2.56568  Sterimol/B2: 3.88473  Sterimol/B3: 5.23991
  Sterimol/B4: 7.99688  Sterimol/L: 12.1769 
 
 Surface and Volume Properties
  Accessible surface: 553.466  Positive charged surface: 401.36  Negative charged surface: 152.106  Volume: 296.5
  Hydrophobic surface: 339.883  Hydrophilic surface: 213.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02382275
NCID-ZINC03954360