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MMsINC code: MMs01738891

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(N\N=C\c1c2c(n(c1)C)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N4O/c1-23-12-13(14-6-3-5-9-18(14)23)10-21-22-19(24)16-11-20-17-8-4-2-7-15(16)17/h2-12,20H,1H3,(H,22,24)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6603 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.01196	SlogP: 3.7827	Reactive groups: 0

Topological Properties
Globularity: 0.0017317	Sterimol/B1: 2.10066	Sterimol/B2: 2.51257	Sterimol/B3: 2.88552
Sterimol/B4: 6.68114	Sterimol/L: 18.1465

Surface and Volume Properties
Accessible surface: 582.068	Positive charged surface: 334.338	Negative charged surface: 236.871	Volume: 310
Hydrophobic surface: 446.521	Hydrophilic surface: 135.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.