MMsINC Database Search


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

MMsINC code: MMs01424188

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C3C(CC=CC3)C2=O)ccc1C#N

InChI:

InChI=1/C17H14ClN3O3/c18-14-7-11(6-5-10(14)8-19)20-15(22)9-21-16(23)12-3-1-2-4-13(12)17(21)24/h1-2,5-7,12-13H,3-4,9H2,(H,20,22)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3012 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -3.20638	SlogP: 2.10138	Reactive groups: 0

Topological Properties
Globularity: 0.0674119	Sterimol/B1: 3.06198	Sterimol/B2: 3.73742	Sterimol/B3: 4.32892
Sterimol/B4: 6.5237	Sterimol/L: 17.2049

Surface and Volume Properties
Accessible surface: 567.985	Positive charged surface: 298.479	Negative charged surface: 269.506	Volume: 300.375
Hydrophobic surface: 354.851	Hydrophilic surface: 213.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.