MMsINC Database Search


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MMsINC code: MMs00094321

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(nc1-c1ccccc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6858 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -4.96416	SlogP: 3.53832	Reactive groups: 0

Topological Properties
Globularity: 0.00426107	Sterimol/B1: 2.10258	Sterimol/B2: 2.51214	Sterimol/B3: 3.01549
Sterimol/B4: 5.21999	Sterimol/L: 14.8499

Surface and Volume Properties
Accessible surface: 441.502	Positive charged surface: 247.295	Negative charged surface: 194.206	Volume: 213.25
Hydrophobic surface: 405.755	Hydrophilic surface: 35.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00094320
ASINEX-ZINC00226030