MMsINC Database Search


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MMsINC code: MMs01084164

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

o1c2cc(\N=C\c3ccccc3O)ccc2nc1-c1ccccc1

InChI:

InChI=1/C20H14N2O2/c23-18-9-5-4-8-15(18)13-21-16-10-11-17-19(12-16)24-20(22-17)14-6-2-1-3-7-14/h1-13,23H/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0971 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -6.26334	SlogP: 4.951	Reactive groups: 0

Topological Properties
Globularity: 0.0135025	Sterimol/B1: 2.63485	Sterimol/B2: 3.25951	Sterimol/B3: 3.51804
Sterimol/B4: 5.28308	Sterimol/L: 19.9611

Surface and Volume Properties
Accessible surface: 587.063	Positive charged surface: 331.313	Negative charged surface: 255.75	Volume: 303.75
Hydrophobic surface: 498.282	Hydrophilic surface: 88.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.