MMsINC Database Search


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

MMsINC code: MMs00562104

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₄

SMILES:

Clc1cc(N2C(=O)C(NC(=O)CNC(=O)C)CC2=O)ccc1

InChI:

InChI=1/C14H14ClN3O4/c1-8(19)16-7-12(20)17-11-6-13(21)18(14(11)22)10-4-2-3-9(15)5-10/h2-5,11H,6-7H2,1H3,(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1062 kcal/mol

Physical Properties
Molecular Weight: 323.736 g/mol	logS: -2.98584	SlogP: 0.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0524882	Sterimol/B1: 3.14097	Sterimol/B2: 3.29608	Sterimol/B3: 3.83253
Sterimol/B4: 6.28012	Sterimol/L: 17.9654

Surface and Volume Properties
Accessible surface: 554.931	Positive charged surface: 287.914	Negative charged surface: 267.017	Volume: 275.75
Hydrophobic surface: 384.961	Hydrophilic surface: 169.97

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

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.