MMsINC Database Search


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MMsINC code: MMs03317612

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCc2ncccc2)ccc1

InChI:

InChI=1/C20H16N4O2/c25-24(26)18-10-5-9-17-19(18)20(15-7-1-2-8-16(15)23-17)22-13-11-14-6-3-4-12-21-14/h1-10,12H,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.436 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.13094	SlogP: 4.34577	Reactive groups: 0

Topological Properties
Globularity: 0.109882	Sterimol/B1: 2.68726	Sterimol/B2: 3.87793	Sterimol/B3: 4.10975
Sterimol/B4: 9.57699	Sterimol/L: 14.4978

Surface and Volume Properties
Accessible surface: 568.278	Positive charged surface: 315.677	Negative charged surface: 244.02	Volume: 320
Hydrophobic surface: 470.783	Hydrophilic surface: 97.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.