MMsINC Database Search


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MMsINC code: MMs00614889

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)C(NC(=O)N)c1ccccc1

InChI:

InChI=1/C14H13ClN2O/c15-12-8-6-11(7-9-12)13(17-14(16)18)10-4-2-1-3-5-10/h1-9,13H,(H3,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3316 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.98041	SlogP: 3.1932	Reactive groups: 0

Topological Properties
Globularity: 0.30218	Sterimol/B1: 2.24303	Sterimol/B2: 3.4391	Sterimol/B3: 4.37473
Sterimol/B4: 8.24152	Sterimol/L: 12.5855

Surface and Volume Properties
Accessible surface: 478.749	Positive charged surface: 238.676	Negative charged surface: 240.074	Volume: 243.375
Hydrophobic surface: 364.505	Hydrophilic surface: 114.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.