MMsINC Database Search


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MMsINC code: MMs02553870

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccc2c(cccc2)c1\N=C\c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7433 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.72033	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.0689786	Sterimol/B1: 2.81969	Sterimol/B2: 3.7653	Sterimol/B3: 3.85141
Sterimol/B4: 7.23055	Sterimol/L: 14.4903

Surface and Volume Properties
Accessible surface: 488.396	Positive charged surface: 285.807	Negative charged surface: 192.363	Volume: 246.5
Hydrophobic surface: 415.997	Hydrophilic surface: 72.399

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.