MMsINC Database Search


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MMsINC code: MMs02553996

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)C(Oc1ccc(Cl)cc1)C

InChI:

InChI=1/C16H14Cl2N2O2/c1-11(22-15-8-6-14(18)7-9-15)16(21)20-19-10-12-2-4-13(17)5-3-12/h2-11H,1H3,(H,20,21)/b19-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8959 kcal/mol

Physical Properties
Molecular Weight: 337.206 g/mol	logS: -5.41076	SlogP: 3.911	Reactive groups: 0

Topological Properties
Globularity: 0.0268975	Sterimol/B1: 2.41235	Sterimol/B2: 2.43772	Sterimol/B3: 5.02713
Sterimol/B4: 5.35399	Sterimol/L: 20.7829

Surface and Volume Properties
Accessible surface: 591.206	Positive charged surface: 266.466	Negative charged surface: 324.739	Volume: 299.875
Hydrophobic surface: 490.957	Hydrophilic surface: 100.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.