MMsINC Database Search


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MMsINC code: MMs00200767

Type: Neutral
Formula: C₂₀H₁₂ClN₃O₃

SMILES:

Clc1cc2OCOc2cc1\C=N\c1cc2nc(oc2cc1)-c1cccnc1

InChI:

InChI=1/C20H12ClN3O3/c21-15-8-19-18(25-11-26-19)6-13(15)10-23-14-3-4-17-16(7-14)24-20(27-17)12-2-1-5-22-9-12/h1-10H,11H2/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1185 kcal/mol

Physical Properties
Molecular Weight: 377.787 g/mol	logS: -6.05654	SlogP: 5.0225	Reactive groups: 0

Topological Properties
Globularity: 0.0128622	Sterimol/B1: 2.76888	Sterimol/B2: 3.68033	Sterimol/B3: 4.0806
Sterimol/B4: 4.57137	Sterimol/L: 21.5836

Surface and Volume Properties
Accessible surface: 607.86	Positive charged surface: 374.4	Negative charged surface: 233.46	Volume: 329.125
Hydrophobic surface: 488.045	Hydrophilic surface: 119.815

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.