MMsINC Database Search


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MMsINC code: MMs01700557

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(Cc2ccc(cc2)C#N)C1=O)C

InChI:

InChI=1/C18H13Cl2N3O2/c1-18(14-7-6-13(19)8-15(14)20)16(24)23(17(25)22-18)10-12-4-2-11(9-21)3-5-12/h2-8H,10H2,1H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8263 kcal/mol

Physical Properties
Molecular Weight: 374.227 g/mol	logS: -5.71701	SlogP: 4.41018	Reactive groups: 0

Topological Properties
Globularity: 0.0974194	Sterimol/B1: 2.26695	Sterimol/B2: 3.93088	Sterimol/B3: 5.3973
Sterimol/B4: 5.90088	Sterimol/L: 18.3787

Surface and Volume Properties
Accessible surface: 567.398	Positive charged surface: 252.782	Negative charged surface: 314.615	Volume: 321.5
Hydrophobic surface: 397.297	Hydrophilic surface: 170.101

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

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Ions/Tautomers related molecules: no related molecules available.