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CHEMBLOCK-ZINC04593404

 MMsINC code: MMs00559902
Type: Neutral
Formula: C16H17N3O3
SMILES:   o1c2c(nc1C1CCN(CC1)C1CC(=O)NC1=O)cccc2
InChI:   InChI=1/C16H17N3O3/c20-14-9-12(15(21)18-14)19-7-5-10(6-8-19)16-17-11-3-1-2-4-13(11)22-16/h1-4,10,12H,5-9H2,(H,18,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.79721  SlogP: 1.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731039  Sterimol/B1: 2.94288  Sterimol/B2: 3.70816  Sterimol/B3: 3.98436
  Sterimol/B4: 4.40205  Sterimol/L: 16.5061 
 
 Surface and Volume Properties
  Accessible surface: 525.631  Positive charged surface: 330.712  Negative charged surface: 194.919  Volume: 275.875
  Hydrophobic surface: 369.854  Hydrophilic surface: 155.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00559903
CHEMBLOCK-ZINC04593404