MMsINC Database Search


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MMsINC code: MMs00122694

Type: Tautomer
Formula: C₁₃H₁₆N₂

SMILES:

n1c2c(n(CC=C)c1C(C)C)cccc2

InChI:

InChI=1/C13H16N2/c1-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)3/h4-8,10H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6148 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.59065	SlogP: 3.6121	Reactive groups: 0

Topological Properties
Globularity: 0.149166	Sterimol/B1: 2.47397	Sterimol/B2: 3.54258	Sterimol/B3: 4.58996
Sterimol/B4: 7.16456	Sterimol/L: 11.7047

Surface and Volume Properties
Accessible surface: 431.124	Positive charged surface: 264.296	Negative charged surface: 166.828	Volume: 219.625
Hydrophobic surface: 320.298	Hydrophilic surface: 110.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00122693
ASINEX-ZINC00351175