MMsINC Database Search


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MMsINC code: MMs01716689

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2cccnc2)ccc1OC

InChI:

InChI=1/C20H15ClN4O/c1-26-18-9-8-14(11-16(18)21)23-20-15-6-2-3-7-17(15)24-19(25-20)13-5-4-10-22-12-13/h2-12H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.114 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.27819	SlogP: 5.0974	Reactive groups: 0

Topological Properties
Globularity: 0.0338468	Sterimol/B1: 2.52975	Sterimol/B2: 4.49156	Sterimol/B3: 5.56986
Sterimol/B4: 7.40141	Sterimol/L: 15.9651

Surface and Volume Properties
Accessible surface: 588.572	Positive charged surface: 347.926	Negative charged surface: 230.665	Volume: 331.625
Hydrophobic surface: 527.479	Hydrophilic surface: 61.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.