MMsINC Database Search


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

MMsINC code: MMs00043327

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O=C(N)c1ccc(cc1)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C14H12N2O2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H,(H2,15,17)(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1164 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.3155	SlogP: 1.5514	Reactive groups: 0

Topological Properties
Globularity: 2.9884e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10288	Sterimol/B3: 2.60995
Sterimol/B4: 5.30493	Sterimol/L: 16.0527

Surface and Volume Properties
Accessible surface: 442.889	Positive charged surface: 224.884	Negative charged surface: 206.935	Volume: 226.375
Hydrophobic surface: 241.559	Hydrophilic surface: 201.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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.