MMsINC Database Search


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MMsINC code: MMs02113118

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1cc(Oc2nc(ncc2OC)-c2ncccc2)ccc1

InChI:

InChI=1/C16H12ClN3O2/c1-21-14-10-19-15(13-7-2-3-8-18-13)20-16(14)22-12-6-4-5-11(17)9-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2217 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -4.5627	SlogP: 3.9929	Reactive groups: 0

Topological Properties
Globularity: 0.0966934	Sterimol/B1: 1.97711	Sterimol/B2: 3.62912	Sterimol/B3: 4.57186
Sterimol/B4: 10.5841	Sterimol/L: 13.2059

Surface and Volume Properties
Accessible surface: 553.421	Positive charged surface: 345.192	Negative charged surface: 208.229	Volume: 280.875
Hydrophobic surface: 507.88	Hydrophilic surface: 45.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.