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PUBCHEM-ZINC06487893

 MMsINC code: MMs03762715
Type: Neutral
Formula: C21H22N4O3
SMILES:   O1CC(O)C(O)C1c1nn(c2nc3C=C(C)C(Cc3nc12)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O3/c1-11-8-14-15(9-12(11)2)23-21-18(22-14)17(20-19(27)16(26)10-28-20)24-25(21)13-6-4-3-5-7-13/h3-7,9,11,16,19-20,26-27H,8,10H2,1-2H3/t11-,16-,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=161.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.78456  SlogP: 2.29957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811051  Sterimol/B1: 2.10963  Sterimol/B2: 3.22341  Sterimol/B3: 4.97046
  Sterimol/B4: 10.2025  Sterimol/L: 15.9858 
 
 Surface and Volume Properties
  Accessible surface: 645.238  Positive charged surface: 440.344  Negative charged surface: 204.894  Volume: 356.875
  Hydrophobic surface: 499.733  Hydrophilic surface: 145.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.