MMsINC Database Search


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MMsINC code: MMs00490088

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccccc1NC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C13H12ClN3O/c1-9-6-7-15-12(8-9)17-13(18)16-11-5-3-2-4-10(11)14/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5282 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.51338	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.0124431	Sterimol/B1: 2.50376	Sterimol/B2: 2.83749	Sterimol/B3: 4.26695
Sterimol/B4: 5.07659	Sterimol/L: 15.6426

Surface and Volume Properties
Accessible surface: 482.357	Positive charged surface: 274.598	Negative charged surface: 207.759	Volume: 238.75
Hydrophobic surface: 414.32	Hydrophilic surface: 68.037

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.