MMsINC Database Search


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MMsINC code: MMs00309926

Type: Tautomer
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c1-3-9-17-15(7-1)19(16-8-2-4-10-18(16)22-17)21-13-14-6-5-11-20-12-14/h1-12H,13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.572 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.12632	SlogP: 4.6615	Reactive groups: 0

Topological Properties
Globularity: 0.022451	Sterimol/B1: 2.37317	Sterimol/B2: 2.43199	Sterimol/B3: 2.99713
Sterimol/B4: 9.64207	Sterimol/L: 14.2048

Surface and Volume Properties
Accessible surface: 509.094	Positive charged surface: 310.872	Negative charged surface: 190.821	Volume: 286.5
Hydrophobic surface: 447.683	Hydrophilic surface: 61.411

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

search links for this molecule:

Parent related molecule:

MMs00309925
ASINEX-ZINC04138997