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NCID-ZINC01659297

 MMsINC code: MMs02296945
Type: Neutral
Formula: C19H21N5O2
SMILES:   O(C)c1ccc(OC)cc1C1CCc2c3c(nc(nc3N)N)ncc2C1
InChI:   InChI=1/C19H21N5O2/c1-25-12-4-6-15(26-2)14(8-12)10-3-5-13-11(7-10)9-22-18-16(13)17(20)23-19(21)24-18/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)=85.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -5.32036  SlogP: 2.47884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970447  Sterimol/B1: 2.52169  Sterimol/B2: 3.84174  Sterimol/B3: 5.17729
  Sterimol/B4: 8.58436  Sterimol/L: 17.4877 
 
 Surface and Volume Properties
  Accessible surface: 591.445  Positive charged surface: 464.474  Negative charged surface: 121.14  Volume: 326.625
  Hydrophobic surface: 385.095  Hydrophilic surface: 206.35
 
 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.