MMsINC Database Search


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MMsINC code: MMs01215155

Type: Tautomer
Formula: C₁₆H₁₄N₂

SMILES:

n1cc2c(cc1)c(ccc2CN)-c1ccccc1

InChI:

InChI=1/C16H14N2/c17-10-13-6-7-14(12-4-2-1-3-5-12)15-8-9-18-11-16(13)15/h1-9,11H,10,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9246 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.09592	SlogP: 3.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0596662	Sterimol/B1: 2.92006	Sterimol/B2: 3.01093	Sterimol/B3: 4.15189
Sterimol/B4: 5.60034	Sterimol/L: 13.9777

Surface and Volume Properties
Accessible surface: 450.952	Positive charged surface: 284.887	Negative charged surface: 153.15	Volume: 242.75
Hydrophobic surface: 367.739	Hydrophilic surface: 83.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01215154
COMGENEX-ZINC06836578