MMsINC Database Search


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

MMsINC code: MMs01603751

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₂

SMILES:

Clc1nc2c(cc1CN1C(=O)c3c(cccc3)C1=O)cccc2

InChI:

InChI=1/C18H11ClN2O2/c19-16-12(9-11-5-1-4-8-15(11)20-16)10-21-17(22)13-6-2-3-7-14(13)18(21)23/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5691 kcal/mol

Physical Properties
Molecular Weight: 322.751 g/mol	logS: -5.33672	SlogP: 3.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0909237	Sterimol/B1: 2.56403	Sterimol/B2: 3.93304	Sterimol/B3: 4.0871
Sterimol/B4: 8.55809	Sterimol/L: 14.3216

Surface and Volume Properties
Accessible surface: 530.423	Positive charged surface: 235.573	Negative charged surface: 289.103	Volume: 285
Hydrophobic surface: 423.63	Hydrophilic surface: 106.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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.