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MMsINC code: MMs00316177

Type: Neutral
Formula: C₁₁H₁₂ClN₃O

SMILES:

ClCCC(=O)Nc1cc2nn(cc2cc1)C

InChI:

InChI=1/C11H12ClN3O/c1-15-7-8-2-3-9(6-10(8)14-15)13-11(16)4-5-12/h2-3,6-7H,4-5H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9875 kcal/mol

Physical Properties
Molecular Weight: 237.69 g/mol	logS: -2.4109	SlogP: 2.4999	Reactive groups: 1

Topological Properties
Globularity: 0.0219701	Sterimol/B1: 2.76249	Sterimol/B2: 2.99461	Sterimol/B3: 3.2667
Sterimol/B4: 4.6221	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 462.545	Positive charged surface: 274.233	Negative charged surface: 182.713	Volume: 217.25
Hydrophobic surface: 295.982	Hydrophilic surface: 166.563

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.