MMsINC Database Search


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MMsINC code: MMs01623136

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)c2ccc(Cl)nc2)ccc1

InChI:

InChI=1/C12H8Cl2N2O/c13-9-2-1-3-10(6-9)16-12(17)8-4-5-11(14)15-7-8/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7651 kcal/mol

Physical Properties
Molecular Weight: 267.115 g/mol	logS: -3.87657	SlogP: 3.6407	Reactive groups: 0

Topological Properties
Globularity: 0.0147373	Sterimol/B1: 2.097	Sterimol/B2: 2.70903	Sterimol/B3: 3.03254
Sterimol/B4: 5.90423	Sterimol/L: 15.3515

Surface and Volume Properties
Accessible surface: 460.525	Positive charged surface: 187.999	Negative charged surface: 272.527	Volume: 226
Hydrophobic surface: 398.295	Hydrophilic surface: 62.23

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.