MMsINC Database Search


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MMsINC code: MMs00078622

Type: Tautomer
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(CCC2)c(NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C18H17N3/c1-2-8-16-14(6-1)18(15-7-3-9-17(15)21-16)20-12-13-5-4-10-19-11-13/h1-2,4-6,8,10-11H,3,7,9,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.371 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -2.85323	SlogP: 3.99694	Reactive groups: 0

Topological Properties
Globularity: 0.0356086	Sterimol/B1: 2.57956	Sterimol/B2: 2.69321	Sterimol/B3: 3.02243
Sterimol/B4: 9.37315	Sterimol/L: 13.8436

Surface and Volume Properties
Accessible surface: 513.515	Positive charged surface: 343.099	Negative charged surface: 166.321	Volume: 279.875
Hydrophobic surface: 458.228	Hydrophilic surface: 55.287

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:

MMs00078621
ASINEX-ZINC00122797