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CHEMSTAR-ZINC00238929

 MMsINC code: MMs01073943
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C(N\N=C\c1ccc(N(C)C)cc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H20N4O/c1-23(2)16-9-7-14(8-10-16)12-21-22-19(24)11-15-13-20-18-6-4-3-5-17(15)18/h3-10,12-13,20H,11H2,1-2H3,(H,22,24)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -3.81693  SlogP: 2.92667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479983  Sterimol/B1: 4.16544  Sterimol/B2: 4.2421  Sterimol/B3: 4.37848
  Sterimol/B4: 4.47923  Sterimol/L: 18.9488 
 
 Surface and Volume Properties
  Accessible surface: 617.676  Positive charged surface: 422.61  Negative charged surface: 191.162  Volume: 322.625
  Hydrophobic surface: 497.406  Hydrophilic surface: 120.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.