MMsINC Database Search


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MMsINC code: MMs01815996

Type: Neutral
Formula: C₂₃H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc2nc3c(nc2n1Cc1ccc(OC)cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.307 kcal/mol

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

Topological Properties
Globularity: 0.114091	Sterimol/B1: 2.27216	Sterimol/B2: 2.78081	Sterimol/B3: 4.90715
Sterimol/B4: 11.2607	Sterimol/L: 16.8903

Surface and Volume Properties
Accessible surface: 642.831	Positive charged surface: 360.867	Negative charged surface: 281.963	Volume: 368.5
Hydrophobic surface: 560.867	Hydrophilic surface: 81.964

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.