MMsINC Database Search


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MMsINC code: MMs00974208

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1cc(ccc1NC1N(C(=O)c2c1cccc2)c1ncc(Cl)cc1)C

InChI:

InChI=1/C20H15Cl2N3O/c1-12-6-8-17(16(22)10-12)24-19-14-4-2-3-5-15(14)20(26)25(19)18-9-7-13(21)11-23-18/h2-11,19,24H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2653 kcal/mol

Physical Properties
Molecular Weight: 384.266 g/mol	logS: -5.83843	SlogP: 5.56342	Reactive groups: 0

Topological Properties
Globularity: 0.0933629	Sterimol/B1: 3.25604	Sterimol/B2: 3.32044	Sterimol/B3: 5.55719
Sterimol/B4: 9.75698	Sterimol/L: 14.8092

Surface and Volume Properties
Accessible surface: 595.847	Positive charged surface: 282.402	Negative charged surface: 313.445	Volume: 340
Hydrophobic surface: 539.691	Hydrophilic surface: 56.156

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.