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NCID-ZINC05496201

 MMsINC code: MMs02467609
Type: Neutral
Formula: C21H20N4O3
SMILES:   O1CC(O)C(O)C1c1nn(c2nc3cc(C)c(cc3nc12)C)-c1ccccc1
InChI:   InChI=1/C21H20N4O3/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/h3-9,16,19-20,26-27H,10H2,1-2H3/t16-,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=174.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.85125  SlogP: 2.47414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468034  Sterimol/B1: 2.87529  Sterimol/B2: 3.38578  Sterimol/B3: 3.60067
  Sterimol/B4: 10.6586  Sterimol/L: 16.0125 
 
 Surface and Volume Properties
  Accessible surface: 637.853  Positive charged surface: 415.295  Negative charged surface: 222.558  Volume: 351
  Hydrophobic surface: 503.674  Hydrophilic surface: 134.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.