MMsINC Database Search


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MMsINC code: MMs02110077

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₅

SMILES:

Clc1ccc(cc1)-c1nn(c2nc(nc(N)c12)-c1ccc(Cl)cc1)C(C)(C)C

InChI:

InChI=1/C21H19Cl2N5/c1-21(2,3)28-20-16(17(27-28)12-4-8-14(22)9-5-12)18(24)25-19(26-20)13-6-10-15(23)11-7-13/h4-11H,1-3H3,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.504 kcal/mol

Physical Properties
Molecular Weight: 412.324 g/mol	logS: -8.79216	SlogP: 6.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0516986	Sterimol/B1: 2.37311	Sterimol/B2: 3.29897	Sterimol/B3: 4.87236
Sterimol/B4: 8.6908	Sterimol/L: 19.1901

Surface and Volume Properties
Accessible surface: 660.07	Positive charged surface: 320.972	Negative charged surface: 329.215	Volume: 374.75
Hydrophobic surface: 529.942	Hydrophilic surface: 130.128

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.