MMsINC Database Search


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MMsINC code: MMs00108280

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)Nc2ncccc2)ccc1Cl

InChI:

InChI=1/C12H9Cl2N3O/c13-9-5-4-8(7-10(9)14)16-12(18)17-11-3-1-2-6-15-11/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)=41.662 kcal/mol

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

Topological Properties
Globularity: 0.0191641	Sterimol/B1: 2.72891	Sterimol/B2: 3.18903	Sterimol/B3: 3.28793
Sterimol/B4: 4.48302	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 482.636	Positive charged surface: 235.561	Negative charged surface: 247.075	Volume: 236
Hydrophobic surface: 404.32	Hydrophilic surface: 78.316

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.