MMsINC Database Search


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MMsINC code: MMs02716361

Type: Neutral
Formula: C₂₁H₁₆N₆O

SMILES:

O(c1ccccc1)c1nc(nc(-n2nc(C)c(C#N)c2N)c1)-c1ccccc1

InChI:

InChI=1/C21H16N6O/c1-14-17(13-22)20(23)27(26-14)18-12-19(28-16-10-6-3-7-11-16)25-21(24-18)15-8-4-2-5-9-15/h2-12H,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.696 kcal/mol

Physical Properties
Molecular Weight: 368.4 g/mol	logS: -6.229	SlogP: 3.8839	Reactive groups: 0

Topological Properties
Globularity: 0.0437446	Sterimol/B1: 2.6487	Sterimol/B2: 2.81316	Sterimol/B3: 4.2708
Sterimol/B4: 9.30462	Sterimol/L: 17.2339

Surface and Volume Properties
Accessible surface: 635.957	Positive charged surface: 342.357	Negative charged surface: 287.534	Volume: 349.75
Hydrophobic surface: 494.475	Hydrophilic surface: 141.482

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.