MMsINC Database Search


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MMsINC code: MMs01770341

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H20ClN5/c1-14(2)16-5-9-18(10-6-16)26-20-19-11-25-27(21(19)24-13-23-20)12-15-3-7-17(22)8-4-15/h3-11,13-14H,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1331 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -7.1671	SlogP: 5.6614	Reactive groups: 0

Topological Properties
Globularity: 0.0587896	Sterimol/B1: 3.19161	Sterimol/B2: 4.58625	Sterimol/B3: 4.76239
Sterimol/B4: 5.57907	Sterimol/L: 19.5219

Surface and Volume Properties
Accessible surface: 654.355	Positive charged surface: 404.863	Negative charged surface: 243.445	Volume: 364.625
Hydrophobic surface: 531.678	Hydrophilic surface: 122.677

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.