MMsINC Database Search


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

MMsINC code: MMs02213019

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

Oc1c2c(cc(nc2)C(=O)NCc2ccccc2)ccc1O

InChI:

InChI=1/C17H14N2O3/c20-15-7-6-12-8-14(18-10-13(12)16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9002 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.34767	SlogP: 2.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0390099	Sterimol/B1: 3.10504	Sterimol/B2: 3.60614	Sterimol/B3: 3.70428
Sterimol/B4: 5.78767	Sterimol/L: 16.9328

Surface and Volume Properties
Accessible surface: 540.383	Positive charged surface: 322.377	Negative charged surface: 206.341	Volume: 274.5
Hydrophobic surface: 384.693	Hydrophilic surface: 155.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.