MMsINC Database Search


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

MMsINC code: MMs00071257

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

OC1(c2c(NC1=O)cccc2)Cc1ccncc1

InChI:

InChI=1/C14H12N2O2/c17-13-14(18,9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)16-13/h1-8,18H,9H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8568 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.07806	SlogP: 1.77547	Reactive groups: 0

Topological Properties
Globularity: 0.0774885	Sterimol/B1: 2.63101	Sterimol/B2: 2.73183	Sterimol/B3: 4.10213
Sterimol/B4: 5.37905	Sterimol/L: 13.5191

Surface and Volume Properties
Accessible surface: 439.413	Positive charged surface: 287.26	Negative charged surface: 152.153	Volume: 225.125
Hydrophobic surface: 334.755	Hydrophilic surface: 104.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.