MMsINC Database Search


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MMsINC code: MMs00202939

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1cc(n(C)c1N)-c1cc(C)c(cc1)C

InChI:

InChI=1/C12H15N3/c1-8-4-5-10(6-9(8)2)11-7-14-12(13)15(11)3/h4-7H,1-3H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8642 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -3.54875	SlogP: 2.64534	Reactive groups: 0

Topological Properties
Globularity: 0.0236883	Sterimol/B1: 2.42289	Sterimol/B2: 2.89633	Sterimol/B3: 2.97728
Sterimol/B4: 5.39947	Sterimol/L: 13.1396

Surface and Volume Properties
Accessible surface: 422.661	Positive charged surface: 292.351	Negative charged surface: 130.31	Volume: 210.25
Hydrophobic surface: 321.159	Hydrophilic surface: 101.502

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:

MMs00202938
ASINEX-ZINC00873798