MMsINC Database Search


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MMsINC code: MMs00290999

Type: Tautomer
Formula: C₁₅H₁₂N₂

SMILES:

[nH]1c2c(nc1\C=C/c1ccccc1)cccc2

InChI:

InChI=1/C15H12N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H,(H,16,17)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8542 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.88368	SlogP: 3.7333	Reactive groups: 0

Topological Properties
Globularity: 0.0766115	Sterimol/B1: 2.5424	Sterimol/B2: 3.13777	Sterimol/B3: 3.41963
Sterimol/B4: 7.14876	Sterimol/L: 12.3153

Surface and Volume Properties
Accessible surface: 430.8	Positive charged surface: 253.284	Negative charged surface: 177.517	Volume: 227.125
Hydrophobic surface: 401.143	Hydrophilic surface: 29.657

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:

MMs00290996
ASINEX-ZINC03876593