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MMsINC code: MMs03698944

Type: Neutral
Formula: C₁₇H₁₇N₄O+

SMILES:

O=C(NNC(=C)c1ccccc1)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C17H16N4O/c1-12(14-8-4-3-5-9-14)19-20-17(22)16-13(2)18-15-10-6-7-11-21(15)16/h3-11,19H,1H2,2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.871 kcal/mol

Physical Properties
Molecular Weight: 293.35 g/mol	logS: -4.22231	SlogP: 1.96712	Reactive groups: 1

Topological Properties
Globularity: 0.0761869	Sterimol/B1: 2.05773	Sterimol/B2: 3.74166	Sterimol/B3: 4.21223
Sterimol/B4: 8.16254	Sterimol/L: 16.9009

Surface and Volume Properties
Accessible surface: 560.371	Positive charged surface: 322.636	Negative charged surface: 237.734	Volume: 288.25
Hydrophobic surface: 424.72	Hydrophilic surface: 135.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.