MMsINC Database Search


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MMsINC code: MMs02606776

Type: Neutral
Formula: C₂₅H₁₆N₄O₃

SMILES:

O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OCc1ccccc1)=O)cccc3

InChI:

InChI=1/C25H16N4O3/c30-24-16-10-4-7-13-19(16)29-22(28-24)20(25(31)32-14-15-8-2-1-3-9-15)21-23(29)27-18-12-6-5-11-17(18)26-21/h1-13H,14H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.369 kcal/mol

Physical Properties
Molecular Weight: 420.428 g/mol	logS: -7.15565	SlogP: 4.7628	Reactive groups: 0

Topological Properties
Globularity: 0.0702939	Sterimol/B1: 2.26023	Sterimol/B2: 6.23891	Sterimol/B3: 6.68375
Sterimol/B4: 7.98812	Sterimol/L: 16.3984

Surface and Volume Properties
Accessible surface: 685.545	Positive charged surface: 350.082	Negative charged surface: 335.464	Volume: 382.625
Hydrophobic surface: 544.749	Hydrophilic surface: 140.796

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: 0

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Ions/Tautomers related molecules: no related molecules available.