MMsINC Database Search


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

MMsINC code: MMs01723537

Type: Neutral
Formula: C₁₁H₈Cl₂N₄

SMILES:

Clc1cc(Cl)cnc1N\N=C\c1ccncc1

InChI:

InChI=1/C11H8Cl2N4/c12-9-5-10(13)11(15-7-9)17-16-6-8-1-3-14-4-2-8/h1-7H,(H,15,17)/b16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.964 kcal/mol

Physical Properties
Molecular Weight: 267.119 g/mol	logS: -2.27047	SlogP: 3.2294	Reactive groups: 0

Topological Properties
Globularity: 1.45086e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 3.94868
Sterimol/B4: 5.29495	Sterimol/L: 15.5183

Surface and Volume Properties
Accessible surface: 467.566	Positive charged surface: 254.428	Negative charged surface: 213.138	Volume: 228.625
Hydrophobic surface: 398.955	Hydrophilic surface: 68.611

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.