MMsINC Database Search


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MMsINC code: MMs00887788

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃O

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1n(ncc1)CC

InChI:

InChI=1/C12H11Cl2N3O/c1-2-17-11(5-6-15-17)12(18)16-10-7-8(13)3-4-9(10)14/h3-7H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5313 kcal/mol

Physical Properties
Molecular Weight: 284.146 g/mol	logS: -3.63363	SlogP: 3.7285	Reactive groups: 0

Topological Properties
Globularity: 0.0307341	Sterimol/B1: 2.0942	Sterimol/B2: 3.20586	Sterimol/B3: 3.3673
Sterimol/B4: 7.05589	Sterimol/L: 12.8129

Surface and Volume Properties
Accessible surface: 482.035	Positive charged surface: 236.127	Negative charged surface: 245.908	Volume: 244.5
Hydrophobic surface: 415.891	Hydrophilic surface: 66.144

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.