MMsINC Database Search


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MMsINC code: MMs00069477

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

n1c2n(cc1-c1ccccc1)C=CC=C2C

InChI:

InChI=1/C14H12N2/c1-11-6-5-9-16-10-13(15-14(11)16)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)=47.5088 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.02785	SlogP: 3.4377	Reactive groups: 0

Topological Properties
Globularity: 0.00523765	Sterimol/B1: 1.969	Sterimol/B2: 2.37237	Sterimol/B3: 2.37772
Sterimol/B4: 6.79036	Sterimol/L: 13.7589

Surface and Volume Properties
Accessible surface: 436.697	Positive charged surface: 237.799	Negative charged surface: 198.898	Volume: 216.25
Hydrophobic surface: 414.023	Hydrophilic surface: 22.674

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:

MMs00069476
ASINEX-ZINC00073639