MMsINC Database Search


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

MMsINC code: MMs01200064

Type: Neutral
Formula: C₁₄H₁₆ClN₃O

SMILES:

Clc1cc(-n2ncc(C(=O)NCC)c2CC)ccc1

InChI:

InChI=1/C14H16ClN3O/c1-3-13-12(14(19)16-4-2)9-17-18(13)11-7-5-6-10(15)8-11/h5-9H,3-4H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9011 kcal/mol

Physical Properties
Molecular Weight: 277.755 g/mol	logS: -3.26158	SlogP: 2.83777	Reactive groups: 0

Topological Properties
Globularity: 0.0587144	Sterimol/B1: 2.05956	Sterimol/B2: 2.55364	Sterimol/B3: 5.42482
Sterimol/B4: 6.1041	Sterimol/L: 16.1648

Surface and Volume Properties
Accessible surface: 512.37	Positive charged surface: 303.961	Negative charged surface: 208.408	Volume: 265.5
Hydrophobic surface: 417.514	Hydrophilic surface: 94.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.