MMsINC Database Search


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MMsINC code: MMs00966608

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1c(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cccc1Cl

InChI:

InChI=1/C20H15Cl2N3O/c1-12-9-10-17(23-11-12)25-19(13-5-2-3-6-14(13)20(25)26)24-16-8-4-7-15(21)18(16)22/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)=103.591 kcal/mol

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

Topological Properties
Globularity: 0.0988991	Sterimol/B1: 2.99061	Sterimol/B2: 3.75674	Sterimol/B3: 5.1051
Sterimol/B4: 9.28725	Sterimol/L: 14.7317

Surface and Volume Properties
Accessible surface: 594.104	Positive charged surface: 290.006	Negative charged surface: 304.098	Volume: 339.125
Hydrophobic surface: 536.315	Hydrophilic surface: 57.789

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.