MMsINC Database Search


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MMsINC code: MMs02877961

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccc(NC(=O)NNc2ccccc2)cc1

InChI:

InChI=1/C13H12ClN3O/c14-10-6-8-11(9-7-10)15-13(18)17-16-12-4-2-1-3-5-12/h1-9,16H,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8621 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.68363	SlogP: 3.4886	Reactive groups: 0

Topological Properties
Globularity: 0.00964219	Sterimol/B1: 2.4919	Sterimol/B2: 2.57496	Sterimol/B3: 3.57372
Sterimol/B4: 3.94329	Sterimol/L: 17.3896

Surface and Volume Properties
Accessible surface: 487.96	Positive charged surface: 228.543	Negative charged surface: 259.417	Volume: 239.25
Hydrophobic surface: 412.968	Hydrophilic surface: 74.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.