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MMsINC code: MMs02053553

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1n[nH]c-2c1CCc1c-2cccc1

InChI:

InChI=1/C20H18N4O/c1-13(14-7-3-2-4-8-14)21-24-20(25)19-17-12-11-15-9-5-6-10-16(15)18(17)22-23-19/h2-10H,11-12H2,1H3,(H,22,23)(H,24,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.424 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.3608	SlogP: 3.32924	Reactive groups: 0

Topological Properties
Globularity: 0.00626862	Sterimol/B1: 2.01931	Sterimol/B2: 2.88491	Sterimol/B3: 2.936
Sterimol/B4: 6.70003	Sterimol/L: 19.8498

Surface and Volume Properties
Accessible surface: 590.86	Positive charged surface: 348.964	Negative charged surface: 241.896	Volume: 321.375
Hydrophobic surface: 475.398	Hydrophilic surface: 115.462

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.