MMsINC Database Search


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MMsINC code: MMs02192862

Type: Tautomer
Formula: C₂₁H₁₅N₃

SMILES:

n12c(nc3c1cccc3)-c1c(N=C2c2ccc(cc2)C)cccc1

InChI:

InChI=1/C21H15N3/c1-14-10-12-15(13-11-14)20-22-17-7-3-2-6-16(17)21-23-18-8-4-5-9-19(18)24(20)21/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7609 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -7.28651	SlogP: 4.95172	Reactive groups: 0

Topological Properties
Globularity: 0.0441611	Sterimol/B1: 3.25792	Sterimol/B2: 3.29191	Sterimol/B3: 3.32878
Sterimol/B4: 8.78182	Sterimol/L: 15.135

Surface and Volume Properties
Accessible surface: 548.064	Positive charged surface: 310.436	Negative charged surface: 237.628	Volume: 304.75
Hydrophobic surface: 514.721	Hydrophilic surface: 33.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Parent related molecule:

MMs02192861
NANOSIN-ZINC00580087