MMsINC Database Search


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MMsINC code: MMs02690960

Type: Neutral
Formula: C₁₁H₉Cl₂N₃O

SMILES:

Clc1cnn(C)c1C(=O)Nc1cc(Cl)ccc1

InChI:

InChI=1/C11H9Cl2N3O/c1-16-10(9(13)6-14-16)11(17)15-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4847 kcal/mol

Physical Properties
Molecular Weight: 270.119 g/mol	logS: -3.30642	SlogP: 3.3384	Reactive groups: 0

Topological Properties
Globularity: 0.100002	Sterimol/B1: 2.35645	Sterimol/B2: 2.5059	Sterimol/B3: 4.66811
Sterimol/B4: 6.6834	Sterimol/L: 13.3134

Surface and Volume Properties
Accessible surface: 462.653	Positive charged surface: 224.603	Negative charged surface: 238.05	Volume: 226.125
Hydrophobic surface: 407.208	Hydrophilic surface: 55.445

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.