MMsINC Database Search


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MMsINC code: MMs00974095

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1cccc(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)c1C

InChI:

InChI=1/C20H15Cl2N3O/c1-12-16(22)7-4-8-17(12)24-19-14-5-2-3-6-15(14)20(26)25(19)18-10-9-13(21)11-23-18/h2-11,19,24H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.395 kcal/mol

Physical Properties
Molecular Weight: 384.266 g/mol	logS: -5.52498	SlogP: 5.56342	Reactive groups: 0

Topological Properties
Globularity: 0.17458	Sterimol/B1: 1.97043	Sterimol/B2: 3.31936	Sterimol/B3: 6.72374
Sterimol/B4: 8.97496	Sterimol/L: 13.9619

Surface and Volume Properties
Accessible surface: 591.371	Positive charged surface: 276.522	Negative charged surface: 314.849	Volume: 338.375
Hydrophobic surface: 532.782	Hydrophilic surface: 58.589

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.