MMsINC Database Search


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

MMsINC code: MMs03450791

Type: Neutral
Formula: C₁₇H₁₀Cl₃N₅

SMILES:

Clc1cccc(Cl)c1Cc1nc(nc(Cl)n1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C17H10Cl3N5/c18-13-2-1-3-14(19)12(13)8-15-23-16(20)25-17(24-15)22-11-6-4-10(9-21)5-7-11/h1-7H,8H2,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.966 kcal/mol

Physical Properties
Molecular Weight: 390.661 g/mol	logS: -7.46255	SlogP: 5.03785	Reactive groups: 0

Topological Properties
Globularity: 0.0651994	Sterimol/B1: 2.30106	Sterimol/B2: 3.25414	Sterimol/B3: 5.17416
Sterimol/B4: 6.84873	Sterimol/L: 17.3482

Surface and Volume Properties
Accessible surface: 598.451	Positive charged surface: 253.219	Negative charged surface: 345.232	Volume: 323.5
Hydrophobic surface: 464.141	Hydrophilic surface: 134.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.