MMsINC Database Search


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MMsINC code: MMs00602022

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9302 kcal/mol

Physical Properties
Molecular Weight: 267.115 g/mol	logS: -3.56531	SlogP: 3.6407	Reactive groups: 0

Topological Properties
Globularity: 0.0190894	Sterimol/B1: 2.25752	Sterimol/B2: 2.46854	Sterimol/B3: 3.1375
Sterimol/B4: 6.16977	Sterimol/L: 14.718

Surface and Volume Properties
Accessible surface: 448.531	Positive charged surface: 215.636	Negative charged surface: 232.895	Volume: 224.75
Hydrophobic surface: 405.261	Hydrophilic surface: 43.27

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.