MMsINC Database Search


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MMsINC code: MMs02121976

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO

SMILES:

Clc1cc(ccc1OC)\C=N\Cc1ccc(Cl)cc1

InChI:

InChI=1/C15H13Cl2NO/c1-19-15-7-4-12(8-14(15)17)10-18-9-11-2-5-13(16)6-3-11/h2-8,10H,9H2,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3609 kcal/mol

Physical Properties
Molecular Weight: 294.181 g/mol	logS: -4.77262	SlogP: 4.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0817957	Sterimol/B1: 3.77007	Sterimol/B2: 4.07657	Sterimol/B3: 4.77738
Sterimol/B4: 4.98602	Sterimol/L: 16.8195

Surface and Volume Properties
Accessible surface: 539.151	Positive charged surface: 283.171	Negative charged surface: 255.98	Volume: 267.375
Hydrophobic surface: 507.633	Hydrophilic surface: 31.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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.