MMsINC Database Search


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MMsINC code: MMs02548155

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(cc3c1cccc3)cccc2CN

InChI:

InChI=1/C14H12N2/c15-9-12-6-3-5-11-8-10-4-1-2-7-13(10)16-14(11)12/h1-8H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7777 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.48502	SlogP: 3.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0268226	Sterimol/B1: 2.57914	Sterimol/B2: 2.9172	Sterimol/B3: 4.58783
Sterimol/B4: 5.00411	Sterimol/L: 12.3089

Surface and Volume Properties
Accessible surface: 424.476	Positive charged surface: 251.486	Negative charged surface: 161.919	Volume: 211.625
Hydrophobic surface: 340.85	Hydrophilic surface: 83.626

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

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Parent related molecule:

MMs02548154
OAKWOOD-ZINC04240010