MMsINC Database Search


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

MMsINC code: MMs00491801

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O2/c1-12-7-9-14(10-8-12)19-17(21)15(16(20)18-19)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0061 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.67154	SlogP: 2.45642	Reactive groups: 0

Topological Properties
Globularity: 0.0161521	Sterimol/B1: 2.67734	Sterimol/B2: 2.80004	Sterimol/B3: 3.67649
Sterimol/B4: 3.85943	Sterimol/L: 17.206

Surface and Volume Properties
Accessible surface: 510.935	Positive charged surface: 279.461	Negative charged surface: 231.474	Volume: 268.25
Hydrophobic surface: 423.333	Hydrophilic surface: 87.602

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:

Ions/Tautomers related molecules: no related molecules available.