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MMsINC code: MMs01697539

Type: Neutral
Formula: C₂₁H₁₅N₅O₂

SMILES:

o1c(cnc1COc1ncnc2n(ncc12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15N5O2/c1-3-7-15(8-4-1)18-12-22-19(28-18)13-27-21-17-11-25-26(20(17)23-14-24-21)16-9-5-2-6-10-16/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.569 kcal/mol

Physical Properties
Molecular Weight: 369.384 g/mol	logS: -6.2239	SlogP: 4.3159	Reactive groups: 0

Topological Properties
Globularity: 0.0458366	Sterimol/B1: 2.3685	Sterimol/B2: 3.37176	Sterimol/B3: 5.19496
Sterimol/B4: 6.49011	Sterimol/L: 21.2455

Surface and Volume Properties
Accessible surface: 652.421	Positive charged surface: 412.272	Negative charged surface: 234.581	Volume: 345.5
Hydrophobic surface: 540.167	Hydrophilic surface: 112.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.