MMsINC Database Search


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MMsINC code: MMs03153628

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NC(=O)C

InChI:

InChI=1/C12H11Cl2N3O/c1-7(18)16-12-15-6-11(17(12)2)8-3-4-9(13)10(14)5-8/h3-6H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3133 kcal/mol

Physical Properties
Molecular Weight: 284.146 g/mol	logS: -4.55806	SlogP: 3.7115	Reactive groups: 0

Topological Properties
Globularity: 0.0140468	Sterimol/B1: 2.41938	Sterimol/B2: 2.54099	Sterimol/B3: 3.78486
Sterimol/B4: 4.33991	Sterimol/L: 16.0698

Surface and Volume Properties
Accessible surface: 477.498	Positive charged surface: 247.645	Negative charged surface: 229.853	Volume: 244.25
Hydrophobic surface: 400.489	Hydrophilic surface: 77.009

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.