MMsINC Database Search


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

MMsINC code: MMs02858480

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(C(=O)N)c1c2c([nH]c1)cc(cc2)C

InChI:

InChI=1/C11H10N2O2/c1-6-2-3-7-8(10(14)11(12)15)5-13-9(7)4-6/h2-5,13H,1H3,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7461 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.73217	SlogP: 1.14432	Reactive groups: 0

Topological Properties
Globularity: 0.00626993	Sterimol/B1: 2.10284	Sterimol/B2: 2.51216	Sterimol/B3: 3.54346
Sterimol/B4: 4.66554	Sterimol/L: 13.4758

Surface and Volume Properties
Accessible surface: 400.328	Positive charged surface: 224.028	Negative charged surface: 171.286	Volume: 188.25
Hydrophobic surface: 213.523	Hydrophilic surface: 186.805

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.