MMsINC Database Search


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

MMsINC code: MMs03231038

Type: Neutral
Formula: C₁₆H₁₁ClN₆

SMILES:

Clc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccccc2)cc1

InChI:

InChI=1/C16H11ClN6/c17-12-6-8-13(9-7-12)23-16(20-21-22-23)14-10-18-19-15(14)11-4-2-1-3-5-11/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0024 kcal/mol

Physical Properties
Molecular Weight: 322.759 g/mol	logS: -5.3045	SlogP: 3.3728	Reactive groups: 0

Topological Properties
Globularity: 0.117254	Sterimol/B1: 3.01409	Sterimol/B2: 3.59374	Sterimol/B3: 4.42828
Sterimol/B4: 5.88014	Sterimol/L: 15.4347

Surface and Volume Properties
Accessible surface: 518.291	Positive charged surface: 219.476	Negative charged surface: 267.931	Volume: 286.75
Hydrophobic surface: 422.198	Hydrophilic surface: 96.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.