MMsINC Database Search


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MMsINC code: MMs02112566

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)N(C)C

InChI:

InChI=1/C12H12Cl2N4O/c1-7-15-11(12(19)17(2)3)16-18(7)10-6-8(13)4-5-9(10)14/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.954 kcal/mol

Physical Properties
Molecular Weight: 299.161 g/mol	logS: -3.03408	SlogP: 2.58432	Reactive groups: 0

Topological Properties
Globularity: 0.0467991	Sterimol/B1: 2.10949	Sterimol/B2: 2.85629	Sterimol/B3: 4.28809
Sterimol/B4: 6.92688	Sterimol/L: 14.7201

Surface and Volume Properties
Accessible surface: 502.915	Positive charged surface: 272.062	Negative charged surface: 230.854	Volume: 253.625
Hydrophobic surface: 442.213	Hydrophilic surface: 60.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.