MMsINC Database Search


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MMsINC code: MMs00859982

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(OC)cc1)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C22H17N3O3/c1-27-17-11-9-15(10-12-17)22(26)28-18-6-4-5-16(13-18)25-21-19-7-2-3-8-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.114 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.23044	SlogP: 4.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0508759	Sterimol/B1: 2.20821	Sterimol/B2: 3.41527	Sterimol/B3: 5.16278
Sterimol/B4: 8.72061	Sterimol/L: 18.9017

Surface and Volume Properties
Accessible surface: 648.77	Positive charged surface: 399.039	Negative charged surface: 244.608	Volume: 348.25
Hydrophobic surface: 539.603	Hydrophilic surface: 109.167

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: 1

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Ions/Tautomers related molecules: no related molecules available.