MMsINC Database Search


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MMsINC code: MMs00866861

Type: Neutral
Formula: C₁₉H₁₅Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1Cn1ncc2c1ncnc2NCc1ccccc1

InChI:

InChI=1/C19H15Cl2N5/c20-15-7-6-14(17(21)8-15)11-26-19-16(10-25-26)18(23-12-24-19)22-9-13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8764 kcal/mol

Physical Properties
Molecular Weight: 384.27 g/mol	logS: -6.34107	SlogP: 5.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0851943	Sterimol/B1: 3.22085	Sterimol/B2: 4.17632	Sterimol/B3: 4.58806
Sterimol/B4: 6.3672	Sterimol/L: 18.1818

Surface and Volume Properties
Accessible surface: 627.624	Positive charged surface: 345.83	Negative charged surface: 276.111	Volume: 342
Hydrophobic surface: 543.64	Hydrophilic surface: 83.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.