MMsINC Database Search


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MMsINC code: MMs01023780

Type: Neutral
Formula: C₂₁H₁₆N₈O

SMILES:

O=C(NCc1ccncc1)c1cc(NC2=Nc3c(-n4nnnc24)cccc3)ccc1

InChI:

InChI=1/C21H16N8O/c30-21(23-13-14-8-10-22-11-9-14)15-4-3-5-16(12-15)24-19-20-26-27-28-29(20)18-7-2-1-6-17(18)25-19/h1-12H,13H2,(H,23,30)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1432 kcal/mol

Physical Properties
Molecular Weight: 396.414 g/mol	logS: -3.78416	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0392312	Sterimol/B1: 2.41379	Sterimol/B2: 2.94805	Sterimol/B3: 4.31199
Sterimol/B4: 9.14007	Sterimol/L: 18.3544

Surface and Volume Properties
Accessible surface: 655.538	Positive charged surface: 367.053	Negative charged surface: 254.73	Volume: 357.875
Hydrophobic surface: 525.112	Hydrophilic surface: 130.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.