MMsINC Database Search


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

MMsINC code: MMs02112567

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H14Cl2N4O/c1-10-3-6-13(7-4-10)21-17(24)16-20-11(2)23(22-16)15-9-12(18)5-8-14(15)19/h3-9H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.005 kcal/mol

Physical Properties
Molecular Weight: 361.232 g/mol	logS: -5.43785	SlogP: 4.44324	Reactive groups: 0

Topological Properties
Globularity: 0.0327973	Sterimol/B1: 3.44264	Sterimol/B2: 3.84608	Sterimol/B3: 4.32084
Sterimol/B4: 5.66538	Sterimol/L: 18.7889

Surface and Volume Properties
Accessible surface: 602.3	Positive charged surface: 278.088	Negative charged surface: 324.212	Volume: 316.5
Hydrophobic surface: 525.71	Hydrophilic surface: 76.59

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