MMsINC Database Search


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MMsINC code: MMs00131811

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C(Nc1c2c(ccc1C)cccc2)Cn1nc(nn1)-c1cccnc1

InChI:

InChI=1/C19H16N6O/c1-13-8-9-14-5-2-3-7-16(14)18(13)21-17(26)12-25-23-19(22-24-25)15-6-4-10-20-11-15/h2-11H,12H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.584 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -4.69177	SlogP: 3.10182	Reactive groups: 0

Topological Properties
Globularity: 0.0800407	Sterimol/B1: 2.28457	Sterimol/B2: 3.46959	Sterimol/B3: 4.38165
Sterimol/B4: 8.49526	Sterimol/L: 16.7553

Surface and Volume Properties
Accessible surface: 598.639	Positive charged surface: 350.02	Negative charged surface: 239.305	Volume: 324.375
Hydrophobic surface: 490.234	Hydrophilic surface: 108.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.