MMsINC Database Search


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MMsINC code: MMs02884197

Type: Neutral
Formula: C₂₃H₁₇ClN₄O₂

SMILES:

Clc1ccccc1-c1nc2nc3c(nc2n1-c1cc(OC)cc(OC)c1)cccc3

InChI:

InChI=1/C23H17ClN4O2/c1-29-15-11-14(12-16(13-15)30-2)28-22(17-7-3-4-8-18(17)24)27-21-23(28)26-20-10-6-5-9-19(20)25-21/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.336 kcal/mol

Physical Properties
Molecular Weight: 416.868 g/mol	logS: -8.81648	SlogP: 5.3063	Reactive groups: 0

Topological Properties
Globularity: 0.114501	Sterimol/B1: 2.17905	Sterimol/B2: 2.32438	Sterimol/B3: 6.35595
Sterimol/B4: 10.8867	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 664.132	Positive charged surface: 407.578	Negative charged surface: 256.554	Volume: 379.75
Hydrophobic surface: 581.27	Hydrophilic surface: 82.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.