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IFLAB-ZINC05258826

 MMsINC code: MMs02087861
Type: Neutral
Formula: C11H15N3O3
SMILES:   OC(=O)C(N(C)C)CC(=O)Nc1cccnc1
InChI:   InChI=1/C11H15N3O3/c1-14(2)9(11(16)17)6-10(15)13-8-4-3-5-12-7-8/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -0.10448  SlogP: 0.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118022  Sterimol/B1: 2.20683  Sterimol/B2: 3.82644  Sterimol/B3: 4.03848
  Sterimol/B4: 5.02906  Sterimol/L: 13.6747 
 
 Surface and Volume Properties
  Accessible surface: 451.022  Positive charged surface: 353.558  Negative charged surface: 97.4642  Volume: 223.125
  Hydrophobic surface: 324.054  Hydrophilic surface: 126.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.