MMsINC Database Search


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

MMsINC code: MMs02815181

Type: Neutral
Formula: C₁₄H₈N₂O₂

SMILES:

Oc1cc2c3c4n(c2cc1)C(=O)C=Cc4ncc3

InChI:

InChI=1/C14H8N2O2/c17-8-1-3-12-10(7-8)9-5-6-15-11-2-4-13(18)16(12)14(9)11/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.812 kcal/mol

Physical Properties
Molecular Weight: 236.23 g/mol	logS: -2.96383	SlogP: 2.5621	Reactive groups: 0

Topological Properties
Globularity: 0.00346531	Sterimol/B1: 2.10793	Sterimol/B2: 2.25455	Sterimol/B3: 3.80149
Sterimol/B4: 6.30139	Sterimol/L: 12.4219

Surface and Volume Properties
Accessible surface: 412.279	Positive charged surface: 217.206	Negative charged surface: 183.075	Volume: 211.125
Hydrophobic surface: 297.184	Hydrophilic surface: 115.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.