MMsINC Database Search


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MMsINC code: MMs02322554

Type: Neutral
Formula: C₁₂H₁₀Cl₃N₃

SMILES:

Clc1cc(ccc1Cl)CCc1nc(nc(Cl)c1)N

InChI:

InChI=1/C12H10Cl3N3/c13-9-4-2-7(5-10(9)14)1-3-8-6-11(15)18-12(16)17-8/h2,4-6H,1,3H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.23352 kcal/mol

Physical Properties
Molecular Weight: 302.592 g/mol	logS: -5.14181	SlogP: 3.80414	Reactive groups: 0

Topological Properties
Globularity: 0.0432943	Sterimol/B1: 2.22148	Sterimol/B2: 3.88833	Sterimol/B3: 3.9476
Sterimol/B4: 5.55319	Sterimol/L: 15.362

Surface and Volume Properties
Accessible surface: 505.408	Positive charged surface: 211.596	Negative charged surface: 293.812	Volume: 250.75
Hydrophobic surface: 394.063	Hydrophilic surface: 111.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.