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IFLAB-ZINC05258838

 MMsINC code: MMs02087871
Type: Neutral
Formula: C12H17N3O4
SMILES:   OC(=O)C(NCCCO)CC(=O)Nc1cccnc1
InChI:   InChI=1/C12H17N3O4/c16-6-2-5-14-10(12(18)19)7-11(17)15-9-3-1-4-13-8-9/h1,3-4,8,10,14,16H,2,5-7H2,(H,15,17)(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: 0.02724  SlogP: -0.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751861  Sterimol/B1: 2.35478  Sterimol/B2: 3.47776  Sterimol/B3: 4.59812
  Sterimol/B4: 7.66275  Sterimol/L: 14.0912 
 
 Surface and Volume Properties
  Accessible surface: 513.373  Positive charged surface: 380.921  Negative charged surface: 132.453  Volume: 248.875
  Hydrophobic surface: 317.986  Hydrophilic surface: 195.387
 
 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.