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MMsINC code: MMs02757483

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1cc(ccc1)-c1c2c(nc(c1)-c1ccccc1)ncnc2N

InChI:

InChI=1/C20H16N4O/c1-25-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)24-20-18(16)19(21)22-12-23-20/h2-12H,1H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.819 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -7.01742	SlogP: 3.9496	Reactive groups: 0

Topological Properties
Globularity: 0.0506792	Sterimol/B1: 2.28664	Sterimol/B2: 3.69658	Sterimol/B3: 5.04467
Sterimol/B4: 8.35912	Sterimol/L: 16.3694

Surface and Volume Properties
Accessible surface: 564.839	Positive charged surface: 353.988	Negative charged surface: 198.074	Volume: 313.625
Hydrophobic surface: 425.788	Hydrophilic surface: 139.051

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.