MMsINC Database Search


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

MMsINC code: MMs01271640

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)CNCCOC)ccc1C#N

InChI:

InChI=1/C12H14ClN3O2/c1-18-5-4-15-8-12(17)16-10-3-2-9(7-14)11(13)6-10/h2-3,6,15H,4-5,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3986 kcal/mol

Physical Properties
Molecular Weight: 267.716 g/mol	logS: -2.58177	SlogP: 1.38618	Reactive groups: 0

Topological Properties
Globularity: 0.0189518	Sterimol/B1: 2.78922	Sterimol/B2: 2.96525	Sterimol/B3: 3.42407
Sterimol/B4: 5.63885	Sterimol/L: 17.2616

Surface and Volume Properties
Accessible surface: 518.178	Positive charged surface: 332.809	Negative charged surface: 185.369	Volume: 245.625
Hydrophobic surface: 378.246	Hydrophilic surface: 139.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.