MMsINC Database Search


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MMsINC code: MMs01740594

Type: Tautomer
Formula: C₁₅H₁₃N₃

SMILES:

n1c2c(n(C)c1\C=N\c1ccccc1)cccc2

InChI:

InChI=1/C15H13N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h2-11H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6885 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.45515	SlogP: 3.6831	Reactive groups: 0

Topological Properties
Globularity: 0.024532	Sterimol/B1: 2.06913	Sterimol/B2: 2.56251	Sterimol/B3: 3.35043
Sterimol/B4: 6.82911	Sterimol/L: 15.9487

Surface and Volume Properties
Accessible surface: 479.8	Positive charged surface: 291.64	Negative charged surface: 188.16	Volume: 241.625
Hydrophobic surface: 436.536	Hydrophilic surface: 43.264

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: 1

search links for this molecule:

Parent related molecule:

MMs01740593
IBS-ZINC00499680