MMsINC Database Search


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MMsINC code: MMs00974183

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)ccc1C

InChI:

InChI=1/C20H15Cl2N3O/c1-12-6-8-14(10-17(12)22)24-19-15-4-2-3-5-16(15)20(26)25(19)18-9-7-13(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)=85.5582 kcal/mol

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

Topological Properties
Globularity: 0.0837101	Sterimol/B1: 3.13009	Sterimol/B2: 4.22232	Sterimol/B3: 4.34843
Sterimol/B4: 9.61436	Sterimol/L: 14.827

Surface and Volume Properties
Accessible surface: 595.843	Positive charged surface: 288.695	Negative charged surface: 307.148	Volume: 340.375
Hydrophobic surface: 529.817	Hydrophilic surface: 66.026

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.