MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02630126

Type: Tautomer
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1cc(N\C(=C/C(=O)c2ccncc2)\C)ccc1

InChI:

InChI=1/C15H14N2O2/c1-11(17-13-3-2-4-14(18)10-13)9-15(19)12-5-7-16-8-6-12/h2-10,17-18H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9452 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.23923	SlogP: 2.9858	Reactive groups: 1

Topological Properties
Globularity: 0.105035	Sterimol/B1: 2.30772	Sterimol/B2: 2.38422	Sterimol/B3: 5.42421
Sterimol/B4: 5.76826	Sterimol/L: 15.0286

Surface and Volume Properties
Accessible surface: 486.353	Positive charged surface: 309.79	Negative charged surface: 176.563	Volume: 247.625
Hydrophobic surface: 377.672	Hydrophilic surface: 108.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02630125
PUBCHEM-ZINC00048477