MMsINC Database Search


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MMsINC code: MMs00883008

Type: Neutral
Formula: C₂₄H₁₄N₄O₃

SMILES:

o1c2c(nc1-c1ncccc1)cc(Oc1cc3nc(oc3cc1)-c1ncccc1)cc2

InChI:

InChI=1/C24H14N4O3/c1-3-11-25-17(5-1)23-27-19-13-15(7-9-21(19)30-23)29-16-8-10-22-20(14-16)28-24(31-22)18-6-2-4-12-26-18/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.843 kcal/mol

Physical Properties
Molecular Weight: 406.401 g/mol	logS: -7.22025	SlogP: 5.8853	Reactive groups: 0

Topological Properties
Globularity: 0.0292924	Sterimol/B1: 2.60329	Sterimol/B2: 2.67631	Sterimol/B3: 4.28395
Sterimol/B4: 6.60475	Sterimol/L: 23.3142

Surface and Volume Properties
Accessible surface: 684.435	Positive charged surface: 413.891	Negative charged surface: 270.544	Volume: 366.625
Hydrophobic surface: 561.91	Hydrophilic surface: 122.525

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.