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MMsINC code: MMs02192082

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C20H16N4O/c21-15-9-5-14(6-10-15)20(25)22-16-11-7-13(8-12-16)19-23-17-3-1-2-4-18(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)=88.3004 kcal/mol

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

Topological Properties
Globularity: 0.00634674	Sterimol/B1: 2.56078	Sterimol/B2: 2.69304	Sterimol/B3: 3.80855
Sterimol/B4: 4.39401	Sterimol/L: 20.9581

Surface and Volume Properties
Accessible surface: 597.428	Positive charged surface: 341.924	Negative charged surface: 255.504	Volume: 315.75
Hydrophobic surface: 464.721	Hydrophilic surface: 132.707

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.