MMsINC Database Search


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MMsINC code: MMs01363207

Type: Neutral
Formula: C₁₅H₁₀Cl₄N₄

SMILES:

Clc1cc(Cl)c(Cl)nc1Nc1n(nc(c1)C)-c1ccc(Cl)cc1

InChI:

InChI=1/C15H10Cl4N4/c1-8-6-13(20-15-12(18)7-11(17)14(19)21-15)23(22-8)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.949 kcal/mol

Physical Properties
Molecular Weight: 388.085 g/mol	logS: -6.0853	SlogP: 5.93292	Reactive groups: 0

Topological Properties
Globularity: 0.0268393	Sterimol/B1: 2.10232	Sterimol/B2: 2.55994	Sterimol/B3: 2.92561
Sterimol/B4: 9.90203	Sterimol/L: 16.3247

Surface and Volume Properties
Accessible surface: 573.875	Positive charged surface: 187.239	Negative charged surface: 386.636	Volume: 308.75
Hydrophobic surface: 537.474	Hydrophilic surface: 36.401

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.