MMsINC Database Search


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

MMsINC code: MMs02388498

Type: Tautomer
Formula: C₁₄H₁₁NO₂

SMILES:

O=C(CC(=O)c1ncccc1)c1ccccc1

InChI:

InChI=1/C14H11NO2/c16-13(11-6-2-1-3-7-11)10-14(17)12-8-4-5-9-15-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7407 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.56574	SlogP: 2.5373	Reactive groups: 0

Topological Properties
Globularity: 0.00402223	Sterimol/B1: 2.37391	Sterimol/B2: 2.37618	Sterimol/B3: 3.41783
Sterimol/B4: 4.68456	Sterimol/L: 15.0242

Surface and Volume Properties
Accessible surface: 454.203	Positive charged surface: 260.963	Negative charged surface: 193.239	Volume: 220.5
Hydrophobic surface: 377.385	Hydrophilic surface: 76.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02388497
NCID-ZINC04430796