MMsINC Database Search


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MMsINC code: MMs00666080

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₅

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(N3CCc4c(C3)cccc4)c2nc1

InChI:

InChI=1/C21H17Cl2N5/c22-17-6-3-7-18(23)16(17)11-28-13-26-19-20(24-12-25-21(19)28)27-9-8-14-4-1-2-5-15(14)10-27/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.646 kcal/mol

Physical Properties
Molecular Weight: 410.308 g/mol	logS: -6.79287	SlogP: 5.27687	Reactive groups: 0

Topological Properties
Globularity: 0.0795933	Sterimol/B1: 3.44349	Sterimol/B2: 3.86848	Sterimol/B3: 4.3111
Sterimol/B4: 7.09849	Sterimol/L: 16.6492

Surface and Volume Properties
Accessible surface: 620.118	Positive charged surface: 369.647	Negative charged surface: 250.471	Volume: 363.875
Hydrophobic surface: 544.004	Hydrophilic surface: 76.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.