MMsINC Database Search


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

MMsINC code: MMs00427449

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)C(NC(=O)CC)C

InChI:

InChI=1/C13H14ClN3O2/c1-3-11(18)15-8(2)13-16-12(17-19-13)9-6-4-5-7-10(9)14/h4-8H,3H2,1-2H3,(H,15,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3486 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -4.60049	SlogP: 3.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0762446	Sterimol/B1: 2.71496	Sterimol/B2: 3.23458	Sterimol/B3: 4.50083
Sterimol/B4: 5.31667	Sterimol/L: 16.6888

Surface and Volume Properties
Accessible surface: 513.387	Positive charged surface: 287.629	Negative charged surface: 225.758	Volume: 253
Hydrophobic surface: 392.448	Hydrophilic surface: 120.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.