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IFLAB-ZINC05258808

 MMsINC code: MMs02087846
Type: Neutral
Formula: C11H15N3O4
SMILES:   OC(=O)C(NCCO)CC(=O)Nc1cccnc1
InChI:   InChI=1/C11H15N3O4/c15-5-4-13-9(11(17)18)6-10(16)14-8-2-1-3-12-7-8/h1-3,7,9,13,15H,4-6H2,(H,14,16)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: 0.22901  SlogP: -0.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979289  Sterimol/B1: 2.41381  Sterimol/B2: 3.73206  Sterimol/B3: 4.80499
  Sterimol/B4: 5.96436  Sterimol/L: 13.4278 
 
 Surface and Volume Properties
  Accessible surface: 481.335  Positive charged surface: 359.624  Negative charged surface: 121.71  Volume: 231
  Hydrophobic surface: 291.362  Hydrophilic surface: 189.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.