MMsINC Database Search


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MMsINC code: MMs00073265

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(n(c1C)-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7045 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.51474	SlogP: 3.33392	Reactive groups: 0

Topological Properties
Globularity: 0.0992194	Sterimol/B1: 2.28308	Sterimol/B2: 2.90671	Sterimol/B3: 3.75131
Sterimol/B4: 7.27278	Sterimol/L: 12.6703

Surface and Volume Properties
Accessible surface: 426.772	Positive charged surface: 238.637	Negative charged surface: 188.135	Volume: 215
Hydrophobic surface: 400.212	Hydrophilic surface: 26.56

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:

MMs00073264
ASINEX-ZINC00090644