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MMsINC code: MMs02648651

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6313 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.36256	SlogP: 4.18562	Reactive groups: 0

Topological Properties
Globularity: 0.00875191	Sterimol/B1: 2.38901	Sterimol/B2: 2.51876	Sterimol/B3: 2.66552
Sterimol/B4: 9.26439	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 592.377	Positive charged surface: 356.237	Negative charged surface: 236.14	Volume: 316.875
Hydrophobic surface: 511.649	Hydrophilic surface: 80.728

Pharmacophoric Properties
Hydrogen bond donors: 3	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.