MMsINC Database Search


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MMsINC code: MMs00097819

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(NC2CC(=O)N(C2=O)c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C16H12Cl2N2O2/c17-10-4-6-13(7-5-10)20-15(21)9-14(16(20)22)19-12-3-1-2-11(18)8-12/h1-8,14,19H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2025 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -4.95843	SlogP: 3.7374	Reactive groups: 0

Topological Properties
Globularity: 0.118013	Sterimol/B1: 2.52216	Sterimol/B2: 4.53826	Sterimol/B3: 4.92915
Sterimol/B4: 5.10647	Sterimol/L: 15.9671

Surface and Volume Properties
Accessible surface: 547.92	Positive charged surface: 227.571	Negative charged surface: 320.348	Volume: 286.625
Hydrophobic surface: 468.2	Hydrophilic surface: 79.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.