MMsINC Database Search


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

MMsINC code: MMs03081963

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O=C(c1ccc(cc1)C)c1cc([nH]c1)\C=C/C(=O)NO

InChI:

InChI=1/C15H14N2O3/c1-10-2-4-11(5-3-10)15(19)12-8-13(16-9-12)6-7-14(18)17-20/h2-9,16,20H,1H3,(H,17,18)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.409 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.08908	SlogP: 2.07272	Reactive groups: 0

Topological Properties
Globularity: 0.021036	Sterimol/B1: 2.6356	Sterimol/B2: 3.14143	Sterimol/B3: 3.36915
Sterimol/B4: 6.10968	Sterimol/L: 15.6071

Surface and Volume Properties
Accessible surface: 505.836	Positive charged surface: 278.088	Negative charged surface: 227.748	Volume: 255.25
Hydrophobic surface: 328.113	Hydrophilic surface: 177.723

Pharmacophoric Properties
Hydrogen bond donors: 3	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.