MMsINC Database Search


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

MMsINC code: MMs00268513

Type: Neutral
Formula: C₁₃H₉Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC#N

InChI:

InChI=1/C13H9Cl2N3O2/c1-7-10(13(19)17-6-5-16)12(18-20-7)11-8(14)3-2-4-9(11)15/h2-4H,6H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3561 kcal/mol

Physical Properties
Molecular Weight: 310.14 g/mol	logS: -4.73188	SlogP: 3.2102	Reactive groups: 0

Topological Properties
Globularity: 0.202321	Sterimol/B1: 2.83394	Sterimol/B2: 4.58077	Sterimol/B3: 4.72894
Sterimol/B4: 8.2285	Sterimol/L: 11.9288

Surface and Volume Properties
Accessible surface: 498.628	Positive charged surface: 212.568	Negative charged surface: 286.06	Volume: 257
Hydrophobic surface: 361.548	Hydrophilic surface: 137.08

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.