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NCID-ZINC05390439

MMsINC code: MMs02458360

Type: Tautomer
Formula: C₁₁H₁₆N₂

SMILES:

N(=C(\Nc1ccccc1)/C)/C(C)C

InChI:

InChI=1/C11H16N2/c1-9(2)12-10(3)13-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -2.34352	SlogP: 2.9253	Reactive groups: 0

Topological Properties
Globularity: 0.141396	Sterimol/B1: 2.48553	Sterimol/B2: 2.52361	Sterimol/B3: 4.67199
Sterimol/B4: 6.01689	Sterimol/L: 11.5261

Surface and Volume Properties
Accessible surface: 412.7	Positive charged surface: 267.687	Negative charged surface: 145.012	Volume: 199.5
Hydrophobic surface: 348.097	Hydrophilic surface: 64.603

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:

MMs02458359
NCID-ZINC05390439