MMsINC Database Search


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MMsINC code: MMs00290998

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)=48.8232 kcal/mol

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

Topological Properties
Globularity: 1.04605e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09929	Sterimol/B3: 3.64723
Sterimol/B4: 4.19464	Sterimol/L: 16.0744

Surface and Volume Properties
Accessible surface: 465.516	Positive charged surface: 246.129	Negative charged surface: 219.388	Volume: 227.625
Hydrophobic surface: 423.778	Hydrophilic surface: 41.738

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