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MMsINC code: MMs03723622

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1N

InChI:

InChI=1/C20H16N4O/c21-16-9-2-1-8-15(16)20(25)22-14-7-5-6-13(12-14)19-23-17-10-3-4-11-18(17)24-19/h1-12H,21H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8758 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -6.18111	SlogP: 4.0644	Reactive groups: 0

Topological Properties
Globularity: 0.0109743	Sterimol/B1: 2.097	Sterimol/B2: 3.33234	Sterimol/B3: 5.09593
Sterimol/B4: 6.29951	Sterimol/L: 18.1218

Surface and Volume Properties
Accessible surface: 589.276	Positive charged surface: 338.702	Negative charged surface: 250.574	Volume: 314.25
Hydrophobic surface: 478.913	Hydrophilic surface: 110.363

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.