MMsINC Database Search


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MMsINC code: MMs02691494

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccc(cc1)\C=N\c1c2c(nccc2)ccc1

InChI:

InChI=1/C16H12N2O/c19-13-8-6-12(7-9-13)11-18-16-5-1-4-15-14(16)3-2-10-17-15/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6534 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.53621	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.0354562	Sterimol/B1: 2.33757	Sterimol/B2: 2.53761	Sterimol/B3: 3.55456
Sterimol/B4: 7.41158	Sterimol/L: 14.9923

Surface and Volume Properties
Accessible surface: 490.107	Positive charged surface: 294.83	Negative charged surface: 189.24	Volume: 246.75
Hydrophobic surface: 403.11	Hydrophilic surface: 86.997

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.