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IBS-ZINC05451947

 MMsINC code: MMs01948690
Type: Neutral
Formula: C16H17N3O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccc(cc1)CC)C
InChI:   InChI=1/C16H17N3O2/c1-3-10-4-6-11(7-5-10)12-8-13(20)19-15-14(12)16(21)18-9(2)17-15/h4-7,12H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=21.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.93471  SlogP: 1.61227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178936  Sterimol/B1: 2.56837  Sterimol/B2: 3.49049  Sterimol/B3: 4.778
  Sterimol/B4: 7.16201  Sterimol/L: 14.1384 
 
 Surface and Volume Properties
  Accessible surface: 512.094  Positive charged surface: 319.663  Negative charged surface: 192.431  Volume: 269.125
  Hydrophobic surface: 332.929  Hydrophilic surface: 179.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.