MMsINC Database Search


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MMsINC code: MMs01816339

Type: Neutral
Formula: C₂₃H₁₇ClN₄O

SMILES:

Clc1ccccc1Cn1c2nc3c(nc2nc1-c1ccc(OC)cc1)cccc3

InChI:

InChI=1/C23H17ClN4O/c1-29-17-12-10-15(11-13-17)22-27-21-23(26-20-9-5-4-8-19(20)25-21)28(22)14-16-6-2-3-7-18(16)24/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.679 kcal/mol

Physical Properties
Molecular Weight: 400.869 g/mol	logS: -8.71014	SlogP: 5.6232	Reactive groups: 0

Topological Properties
Globularity: 0.0460367	Sterimol/B1: 3.67146	Sterimol/B2: 3.88724	Sterimol/B3: 4.79073
Sterimol/B4: 7.02625	Sterimol/L: 18.0479

Surface and Volume Properties
Accessible surface: 616.611	Positive charged surface: 359.099	Negative charged surface: 257.512	Volume: 368.75
Hydrophobic surface: 540.088	Hydrophilic surface: 76.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.