MMsINC Database Search


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MMsINC code: MMs01207504

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc2nc(nc(NCc3occc3)c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H16ClN3O2/c1-25-15-7-4-13(5-8-15)19-23-18-11-14(21)6-9-17(18)20(24-19)22-12-16-3-2-10-26-16/h2-11H,12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3182 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -7.23194	SlogP: 5.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0228372	Sterimol/B1: 3.02711	Sterimol/B2: 3.39612	Sterimol/B3: 3.48417
Sterimol/B4: 10.8081	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 632.9	Positive charged surface: 328.072	Negative charged surface: 293.757	Volume: 333.75
Hydrophobic surface: 563.984	Hydrophilic surface: 68.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.