MMsINC Database Search


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

MMsINC code: MMs00458816

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

Oc1cc2N(C)C(=O)c3c([nH]c4cc(O)ccc34)-c2cc1

InChI:

InChI=1/C16H12N2O3/c1-18-13-7-9(20)3-5-11(13)15-14(16(18)21)10-4-2-8(19)6-12(10)17-15/h2-7,17,19-20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.722 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.56456	SlogP: 2.8361	Reactive groups: 0

Topological Properties
Globularity: 0.00737491	Sterimol/B1: 2.29276	Sterimol/B2: 2.30069	Sterimol/B3: 2.51809
Sterimol/B4: 7.44431	Sterimol/L: 15.0071

Surface and Volume Properties
Accessible surface: 476.476	Positive charged surface: 286.945	Negative charged surface: 183.445	Volume: 250.875
Hydrophobic surface: 316.57	Hydrophilic surface: 159.906

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.