MMsINC Database Search


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MMsINC code: MMs03469728

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₆

SMILES:

Clc1ccc(cc1)Cc1nc2c(nc1Cc1ccc(Cl)cc1)nc(nc2N)N

InChI:

InChI=1/C20H16Cl2N6/c21-13-5-1-11(2-6-13)9-15-16(10-12-3-7-14(22)8-4-12)26-19-17(25-15)18(23)27-20(24)28-19/h1-8H,9-10H2,(H4,23,24,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5567 kcal/mol

Physical Properties
Molecular Weight: 411.296 g/mol	logS: -6.55904	SlogP: 4.07254	Reactive groups: 0

Topological Properties
Globularity: 0.186102	Sterimol/B1: 3.05275	Sterimol/B2: 4.47738	Sterimol/B3: 4.50761
Sterimol/B4: 9.97959	Sterimol/L: 15.6823

Surface and Volume Properties
Accessible surface: 648.127	Positive charged surface: 335.166	Negative charged surface: 312.961	Volume: 363.25
Hydrophobic surface: 441.317	Hydrophilic surface: 206.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.