MMsINC Database Search


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MMsINC code: MMs02402704

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂

SMILES:

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

InChI:

InChI=1/C20H15ClN2O2/c21-18-13-11-16(12-14-18)19(15-7-3-1-4-8-15)23(22-25)20(24)17-9-5-2-6-10-17/h1-14,19H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.866 kcal/mol

Physical Properties
Molecular Weight: 350.805 g/mol	logS: -6.23445	SlogP: 5.3487	Reactive groups: 0

Topological Properties
Globularity: 0.341773	Sterimol/B1: 2.40402	Sterimol/B2: 3.28573	Sterimol/B3: 6.50283
Sterimol/B4: 10.2389	Sterimol/L: 13.1467

Surface and Volume Properties
Accessible surface: 560.451	Positive charged surface: 234.697	Negative charged surface: 325.754	Volume: 319.5
Hydrophobic surface: 527.903	Hydrophilic surface: 32.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.