MMsINC Database Search


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MMsINC code: MMs03453958

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ncccc1

InChI:

InChI=1/C16H12N2O/c19-15-6-3-4-12-7-8-14(18-16(12)15)10-9-13-5-1-2-11-17-13/h1-11,19H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.286 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -2.90645	SlogP: 3.5058	Reactive groups: 0

Topological Properties
Globularity: 0.00138812	Sterimol/B1: 2.14537	Sterimol/B2: 2.17772	Sterimol/B3: 3.21637
Sterimol/B4: 5.84654	Sterimol/L: 16.2207

Surface and Volume Properties
Accessible surface: 495.041	Positive charged surface: 284.496	Negative charged surface: 205.009	Volume: 245.25
Hydrophobic surface: 415.689	Hydrophilic surface: 79.352

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.