MMsINC Database Search


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

MMsINC code: MMs03017025

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=C(N)c1cc2c(cc(cc2)C(=O)N)cc1

InChI:

InChI=1/C12H10N2O2/c13-11(15)9-3-1-7-5-10(12(14)16)4-2-8(7)6-9/h1-6H,(H2,13,15)(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1584 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -3.767	SlogP: 1.0376	Reactive groups: 0

Topological Properties
Globularity: 6.55193e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09892	Sterimol/B3: 2.54883
Sterimol/B4: 5.75129	Sterimol/L: 14.2617

Surface and Volume Properties
Accessible surface: 396.657	Positive charged surface: 209.495	Negative charged surface: 176.091	Volume: 196.875
Hydrophobic surface: 196.498	Hydrophilic surface: 200.159

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.