MMsINC Database Search


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MMsINC code: MMs00137678

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(n(C)c1NCc1ccccc1)cccc2

InChI:

InChI=1/C15H15N3/c1-18-14-10-6-5-9-13(14)17-15(18)16-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6349 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.86469	SlogP: 3.811	Reactive groups: 0

Topological Properties
Globularity: 0.0582015	Sterimol/B1: 2.02424	Sterimol/B2: 3.61688	Sterimol/B3: 3.62334
Sterimol/B4: 6.80184	Sterimol/L: 15.8683

Surface and Volume Properties
Accessible surface: 490.952	Positive charged surface: 313.741	Negative charged surface: 177.212	Volume: 248.5
Hydrophobic surface: 447.817	Hydrophilic surface: 43.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00137677
ASINEX-ZINC00512981