MMsINC Database Search


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MMsINC code: MMs00119913

Type: Neutral
Formula: C₁₇H₁₇N₄O+

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc[n+](c1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7858 kcal/mol

Physical Properties
Molecular Weight: 293.35 g/mol	logS: -2.76674	SlogP: 2.5056	Reactive groups: 0

Topological Properties
Globularity: 0.0110213	Sterimol/B1: 2.04713	Sterimol/B2: 3.28394	Sterimol/B3: 3.44173
Sterimol/B4: 6.3266	Sterimol/L: 17.3041

Surface and Volume Properties
Accessible surface: 558.406	Positive charged surface: 355.695	Negative charged surface: 197.266	Volume: 288.875
Hydrophobic surface: 380.341	Hydrophilic surface: 178.065

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