MMsINC Database Search


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MMsINC code: MMs02253495

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₆

SMILES:

Clc1ccc(cc1)-c1nc2c(nc1-c1ccc(Cl)cc1)nc(nc2NC(C)C)N

InChI:

InChI=1/C21H18Cl2N6/c1-11(2)25-19-18-20(29-21(24)28-19)27-17(13-5-9-15(23)10-6-13)16(26-18)12-3-7-14(22)8-4-12/h3-11H,1-2H3,(H3,24,25,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.497 kcal/mol

Physical Properties
Molecular Weight: 425.323 g/mol	logS: -8.1677	SlogP: 5.4631	Reactive groups: 0

Topological Properties
Globularity: 0.0515067	Sterimol/B1: 2.15654	Sterimol/B2: 4.38833	Sterimol/B3: 6.29787
Sterimol/B4: 6.73507	Sterimol/L: 17.2471

Surface and Volume Properties
Accessible surface: 674.771	Positive charged surface: 364.923	Negative charged surface: 305.438	Volume: 379.25
Hydrophobic surface: 476.637	Hydrophilic surface: 198.134

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.