MMsINC Database Search


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MMsINC code: MMs03345372

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

Clc1ccccc1NC(=O)c1cccnc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2893 kcal/mol

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

Topological Properties
Globularity: 0.0122934	Sterimol/B1: 2.097	Sterimol/B2: 3.14315	Sterimol/B3: 3.79895
Sterimol/B4: 6.13349	Sterimol/L: 14.2291

Surface and Volume Properties
Accessible surface: 441.092	Positive charged surface: 196.806	Negative charged surface: 244.286	Volume: 223.5
Hydrophobic surface: 395.854	Hydrophilic surface: 45.238

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.