MMsINC Database Search


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

MMsINC code: MMs00453849

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

Oc1cc2NC(=O)Cc2cc1

InChI:

InChI=1/C8H7NO2/c10-6-2-1-5-3-8(11)9-7(5)4-6/h1-2,4,10H,3H2,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0979 kcal/mol

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -1.40889	SlogP: 0.88677	Reactive groups: 0

Topological Properties
Globularity: 0.0262231	Sterimol/B1: 2.20414	Sterimol/B2: 2.556	Sterimol/B3: 3.02831
Sterimol/B4: 4.80256	Sterimol/L: 10.605

Surface and Volume Properties
Accessible surface: 320.034	Positive charged surface: 199.921	Negative charged surface: 120.114	Volume: 137
Hydrophobic surface: 183.944	Hydrophilic surface: 136.09

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.