MMsINC Database Search


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MMsINC code: MMs02321712

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₄

SMILES:

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

InChI:

InChI=1/C12H12Cl2N4/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,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.00381678 kcal/mol

Physical Properties
Molecular Weight: 283.162 g/mol	logS: -4.1284	SlogP: 2.73294	Reactive groups: 0

Topological Properties
Globularity: 0.0383711	Sterimol/B1: 2.22101	Sterimol/B2: 3.13768	Sterimol/B3: 4.08702
Sterimol/B4: 5.67763	Sterimol/L: 15.5554

Surface and Volume Properties
Accessible surface: 499.988	Positive charged surface: 267.813	Negative charged surface: 232.175	Volume: 245
Hydrophobic surface: 320.472	Hydrophilic surface: 179.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.