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PUBCHEM-ZINC05729779

 MMsINC code: MMs03361935
Type: Neutral
Formula: C19H16N4O2
SMILES:   O(C)c1ccc(\N=C(/N)\C(=C/c2[nH]c3c(cccc3)c2O)\C#N)cc1
InChI:   InChI=1/C19H16N4O2/c1-25-14-8-6-13(7-9-14)22-19(21)12(11-20)10-17-18(24)15-4-2-3-5-16(15)23-17/h2-10,23-24H,1H3,(H2,21,22)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.57966  SlogP: 3.47798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02887  Sterimol/B1: 2.93331  Sterimol/B2: 4.46148  Sterimol/B3: 4.50751
  Sterimol/B4: 4.61122  Sterimol/L: 20.443 
 
 Surface and Volume Properties
  Accessible surface: 596.881  Positive charged surface: 354.975  Negative charged surface: 236.118  Volume: 314.25
  Hydrophobic surface: 428.063  Hydrophilic surface: 168.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.