MMsINC Database Search


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MMsINC code: MMs01856220

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₂

SMILES:

Clc1cc2c3ncnc(NCCc4cc(OC)c(OC)cc4)c3[nH]c2cc1

InChI:

InChI=1/C20H19ClN4O2/c1-26-16-6-3-12(9-17(16)27-2)7-8-22-20-19-18(23-11-24-20)14-10-13(21)4-5-15(14)25-19/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.657 kcal/mol

Physical Properties
Molecular Weight: 382.851 g/mol	logS: -5.16526	SlogP: 4.43627	Reactive groups: 0

Topological Properties
Globularity: 0.0664104	Sterimol/B1: 2.27509	Sterimol/B2: 3.98357	Sterimol/B3: 5.10934
Sterimol/B4: 7.06244	Sterimol/L: 21.4872

Surface and Volume Properties
Accessible surface: 673.681	Positive charged surface: 441.451	Negative charged surface: 225.134	Volume: 352.875
Hydrophobic surface: 549.513	Hydrophilic surface: 124.168

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.