MMsINC Database Search


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MMsINC code: MMs00075570

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

n1c2n(cc1-c1ccccc1)C=CC(=C2)C

InChI:

InChI=1/C14H12N2/c1-11-7-8-16-10-13(15-14(16)9-11)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3857 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.3413	SlogP: 3.4377	Reactive groups: 0

Topological Properties
Globularity: 0.00426915	Sterimol/B1: 2.37451	Sterimol/B2: 2.37559	Sterimol/B3: 3.03655
Sterimol/B4: 5.16254	Sterimol/L: 14.9047

Surface and Volume Properties
Accessible surface: 432.888	Positive charged surface: 235.002	Negative charged surface: 197.886	Volume: 219.25
Hydrophobic surface: 405.501	Hydrophilic surface: 27.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00075569
ASINEX-ZINC00103719