MMsINC Database Search


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MMsINC code: MMs00088193

Type: Tautomer
Formula: C₁₄H₁₆N₂O

SMILES:

O\N=C\1/CCCc2c/1n(c1c2cc(cc1)C)C

InChI:

InChI=1/C14H16N2O/c1-9-6-7-13-11(8-9)10-4-3-5-12(15-17)14(10)16(13)2/h6-8,17H,3-5H2,1-2H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3954 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.58332	SlogP: 3.36049	Reactive groups: 0

Topological Properties
Globularity: 0.041326	Sterimol/B1: 2.84909	Sterimol/B2: 3.07054	Sterimol/B3: 3.96461
Sterimol/B4: 5.65291	Sterimol/L: 12.6435

Surface and Volume Properties
Accessible surface: 443.791	Positive charged surface: 307.277	Negative charged surface: 130.953	Volume: 229.625
Hydrophobic surface: 373.18	Hydrophilic surface: 70.611

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:

MMs00088192
ASINEX-ZINC00188465