MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00174765

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

n12c(C=CC=C1)cnc2-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3119 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -4.0964	SlogP: 3.35602	Reactive groups: 0

Topological Properties
Globularity: 0.0137523	Sterimol/B1: 2.48461	Sterimol/B2: 2.52373	Sterimol/B3: 3.85292
Sterimol/B4: 5.07053	Sterimol/L: 13.6369

Surface and Volume Properties
Accessible surface: 426.704	Positive charged surface: 251.098	Negative charged surface: 175.606	Volume: 214.625
Hydrophobic surface: 415.33	Hydrophilic surface: 11.374

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:

MMs00174764
ASINEX-ZINC00809925