MMsINC Database Search


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MMsINC code: MMs03218309

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

Oc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C19H14N2O/c22-14-11-9-13(10-12-14)20-19-15-5-1-3-7-17(15)21-18-8-4-2-6-16(18)19/h1-12,22H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8977 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -5.07847	SlogP: 4.8372	Reactive groups: 0

Topological Properties
Globularity: 0.154607	Sterimol/B1: 2.4294	Sterimol/B2: 3.33398	Sterimol/B3: 4.54259
Sterimol/B4: 9.63917	Sterimol/L: 12.6627

Surface and Volume Properties
Accessible surface: 513.96	Positive charged surface: 291.158	Negative charged surface: 217.076	Volume: 279
Hydrophobic surface: 422.119	Hydrophilic surface: 91.841

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.