MMsINC Database Search


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MMsINC code: MMs01948276

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)\C=C\1/CCN2C/1=NC(=O)c1c2cccc1

InChI:

InChI=1/C18H12Cl2N2O/c19-14-6-5-11(10-15(14)20)9-12-7-8-22-16-4-2-1-3-13(16)18(23)21-17(12)22/h1-6,9-10H,7-8H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8585 kcal/mol

Physical Properties
Molecular Weight: 343.213 g/mol	logS: -5.86811	SlogP: 4.8394	Reactive groups: 0

Topological Properties
Globularity: 0.0243244	Sterimol/B1: 2.9157	Sterimol/B2: 3.46381	Sterimol/B3: 4.59609
Sterimol/B4: 4.98096	Sterimol/L: 17.5792

Surface and Volume Properties
Accessible surface: 541.878	Positive charged surface: 244.032	Negative charged surface: 297.846	Volume: 297.875
Hydrophobic surface: 466.574	Hydrophilic surface: 75.304

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.