MMsINC Database Search


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

MMsINC code: MMs00565979

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C1N(CCc2nc[nH]c2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H16ClN3O3/c1-10(22)14-15(11-2-4-12(18)5-3-11)21(17(24)16(14)23)7-6-13-8-19-9-20-13/h2-5,8-9,14-15H,6-7H2,1H3,(H,19,20)/t14-,15+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3786 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -3.3212	SlogP: 2.05887	Reactive groups: 0

Topological Properties
Globularity: 0.142495	Sterimol/B1: 3.72214	Sterimol/B2: 3.9322	Sterimol/B3: 5.55036
Sterimol/B4: 6.6681	Sterimol/L: 14.4638

Surface and Volume Properties
Accessible surface: 543.82	Positive charged surface: 305.318	Negative charged surface: 238.502	Volume: 304.375
Hydrophobic surface: 372.523	Hydrophilic surface: 171.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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