MMsINC Database Search


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

MMsINC code: MMs02301296

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₅

SMILES:

Clc1cc(ccc1Cl)CNc1ncnc2ncn(c12)C

InChI:

InChI=1/C13H11Cl2N5/c1-20-7-19-13-11(20)12(17-6-18-13)16-5-8-2-3-9(14)10(15)4-8/h2-4,6-7H,5H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.373 kcal/mol

Physical Properties
Molecular Weight: 308.172 g/mol	logS: -4.71015	SlogP: 3.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0966544	Sterimol/B1: 2.452	Sterimol/B2: 3.5914	Sterimol/B3: 4.71754
Sterimol/B4: 7.47951	Sterimol/L: 14.7242

Surface and Volume Properties
Accessible surface: 512.434	Positive charged surface: 294.568	Negative charged surface: 217.865	Volume: 264.625
Hydrophobic surface: 402.877	Hydrophilic surface: 109.557

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.