MMsINC Database Search


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MMsINC code: MMs00999295

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₃

SMILES:

Clc1nc(nc(n1)Nc1ccc(OCC)cc1)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20ClN5O3/c1-4-28-14-8-5-12(6-9-14)21-18-23-17(20)24-19(25-18)22-13-7-10-15(26-2)16(11-13)27-3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7401 kcal/mol

Physical Properties
Molecular Weight: 401.854 g/mol	logS: -6.7087	SlogP: 4.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0429462	Sterimol/B1: 2.87913	Sterimol/B2: 3.14679	Sterimol/B3: 4.99064
Sterimol/B4: 6.16557	Sterimol/L: 21.4096

Surface and Volume Properties
Accessible surface: 681.486	Positive charged surface: 460.919	Negative charged surface: 220.567	Volume: 363.125
Hydrophobic surface: 537.646	Hydrophilic surface: 143.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.