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NCID-ZINC01608245

 MMsINC code: MMs02259768
Type: Neutral
Formula: C18H20N6O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1c2c(nc(nc2N)N)NC(C)=C1C#N
InChI:   InChI=1/C18H20N6O3/c1-8-10(7-19)13(14-16(20)23-18(21)24-17(14)22-8)9-5-11(25-2)15(27-4)12(6-9)26-3/h5-6,13H,1-4H3,(H5,20,21,22,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.397 g/mol  logS: -3.69338  SlogP: 2.02178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440118  Sterimol/B1: 2.28061  Sterimol/B2: 4.23844  Sterimol/B3: 6.65788
  Sterimol/B4: 8.59309  Sterimol/L: 12.9446 
 
 Surface and Volume Properties
  Accessible surface: 604.093  Positive charged surface: 462.376  Negative charged surface: 141.718  Volume: 338.25
  Hydrophobic surface: 343.381  Hydrophilic surface: 260.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.