MMsINC Database Search


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MMsINC code: MMs01084947

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O

SMILES:

Clc1ccc(NC(=O)Nc2ncc(Cl)cc2)cc1

InChI:

InChI=1/C12H9Cl2N3O/c13-8-1-4-10(5-2-8)16-12(18)17-11-6-3-9(14)7-15-11/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.646 kcal/mol

Physical Properties
Molecular Weight: 282.13 g/mol	logS: -3.77375	SlogP: 4.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0178872	Sterimol/B1: 2.097	Sterimol/B2: 3.23377	Sterimol/B3: 3.31609
Sterimol/B4: 4.43445	Sterimol/L: 16.553

Surface and Volume Properties
Accessible surface: 482.395	Positive charged surface: 223.032	Negative charged surface: 259.363	Volume: 236.5
Hydrophobic surface: 407.357	Hydrophilic surface: 75.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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.