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PUBCHEM-ZINC05800970

 MMsINC code: MMs03392295
Type: Neutral
Formula: C19H21N5O2
SMILES:   O(C)c1ccc(OC)cc1C1CCc2nc3nc(nc(N)c3cc2C1)N
InChI:   InChI=1/C19H21N5O2/c1-25-12-4-6-16(26-2)13(9-12)10-3-5-15-11(7-10)8-14-17(20)23-19(21)24-18(14)22-15/h4,6,8-10H,3,5,7H2,1-2H3,(H4,20,21,22,23,24)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -4.84638  SlogP: 2.47884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104082  Sterimol/B1: 2.47959  Sterimol/B2: 3.98871  Sterimol/B3: 4.87276
  Sterimol/B4: 8.47439  Sterimol/L: 17.7016 
 
 Surface and Volume Properties
  Accessible surface: 607.555  Positive charged surface: 466.779  Negative charged surface: 136.763  Volume: 332.5
  Hydrophobic surface: 390.007  Hydrophilic surface: 217.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.