MMsINC Database Search


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MMsINC code: MMs02651358

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ncc(cc2)C)ccc1

InChI:

InChI=1/C13H12ClN3O/c1-9-5-6-12(15-8-9)17-13(18)16-11-4-2-3-10(14)7-11/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)=39.2493 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.19993	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.0198602	Sterimol/B1: 3.03166	Sterimol/B2: 3.03692	Sterimol/B3: 3.06895
Sterimol/B4: 5.18397	Sterimol/L: 16.4526

Surface and Volume Properties
Accessible surface: 491.504	Positive charged surface: 274.8	Negative charged surface: 216.704	Volume: 239.5
Hydrophobic surface: 412.641	Hydrophilic surface: 78.863

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.