MMsINC Database Search


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MMsINC code: MMs02119944

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCc3nc(ncc3C2)-c2ccccc2)cc1

InChI:

InChI=1/C19H16N4O2/c24-23(25)17-8-6-16(7-9-17)22-11-10-18-15(13-22)12-20-19(21-18)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.011 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.79573	SlogP: 3.88087	Reactive groups: 0

Topological Properties
Globularity: 0.014659	Sterimol/B1: 2.79642	Sterimol/B2: 2.85981	Sterimol/B3: 3.96356
Sterimol/B4: 4.36977	Sterimol/L: 19.6741

Surface and Volume Properties
Accessible surface: 572.148	Positive charged surface: 314.864	Negative charged surface: 251.748	Volume: 305.625
Hydrophobic surface: 461.547	Hydrophilic surface: 110.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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.