MMsINC Database Search


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MMsINC code: MMs03430497

Type: Neutral
Formula: C₁₉H₂₂ClN₅O₃

SMILES:

Clc1c2c(nc(nc2N)N)ccc1NCCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H22ClN5O3/c1-26-13-8-10(9-14(27-2)17(13)28-3)6-7-23-12-5-4-11-15(16(12)20)18(21)25-19(22)24-11/h4-5,8-9,23H,6-7H2,1-3H3,(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.75 kcal/mol

Physical Properties
Molecular Weight: 403.87 g/mol	logS: -5.00044	SlogP: 3.12797	Reactive groups: 0

Topological Properties
Globularity: 0.0767123	Sterimol/B1: 2.35107	Sterimol/B2: 4.08521	Sterimol/B3: 5.05643
Sterimol/B4: 9.50775	Sterimol/L: 20.104

Surface and Volume Properties
Accessible surface: 677.88	Positive charged surface: 512.739	Negative charged surface: 160.805	Volume: 366
Hydrophobic surface: 470.623	Hydrophilic surface: 207.257

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.