MMsINC Database Search


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MMsINC code: MMs00938748

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H15ClN4O2/c21-14-3-1-13(2-4-14)19-20(25-8-7-22-12-18(25)24-19)23-15-5-6-16-17(11-15)27-10-9-26-16/h1-8,11-12,23H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.98 kcal/mol

Physical Properties
Molecular Weight: 378.819 g/mol	logS: -5.31462	SlogP: 4.579	Reactive groups: 0

Topological Properties
Globularity: 0.130082	Sterimol/B1: 3.01682	Sterimol/B2: 4.74882	Sterimol/B3: 5.88991
Sterimol/B4: 8.9256	Sterimol/L: 13.8884

Surface and Volume Properties
Accessible surface: 611.075	Positive charged surface: 379.764	Negative charged surface: 231.31	Volume: 337.875
Hydrophobic surface: 522.902	Hydrophilic surface: 88.173

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.