MMsINC Database Search


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MMsINC code: MMs00108812

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ncccc2)ccc1

InChI:

InChI=1/C12H10ClN3O/c13-9-4-3-5-10(8-9)15-12(17)16-11-6-1-2-7-14-11/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3763 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -3.03946	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0195126	Sterimol/B1: 2.71813	Sterimol/B2: 3.19935	Sterimol/B3: 3.21676
Sterimol/B4: 4.49352	Sterimol/L: 15.3106

Surface and Volume Properties
Accessible surface: 461.761	Positive charged surface: 250.746	Negative charged surface: 211.015	Volume: 221
Hydrophobic surface: 383.677	Hydrophilic surface: 78.084

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.