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MMsINC code: MMs01423553

Type: Neutral
Formula: C₁₈H₁₅N₄+

SMILES:

[nH+]1cc[nH]c1-c1c(n[nH]c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N4/c1-3-7-13(8-4-1)16-15(18-19-11-12-20-18)17(22-21-16)14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0969 kcal/mol

Physical Properties
Molecular Weight: 287.346 g/mol	logS: -5.87677	SlogP: 3.5529	Reactive groups: 0

Topological Properties
Globularity: 0.0901505	Sterimol/B1: 3.34567	Sterimol/B2: 3.58345	Sterimol/B3: 4.36286
Sterimol/B4: 5.69589	Sterimol/L: 15.6538

Surface and Volume Properties
Accessible surface: 522.427	Positive charged surface: 348.344	Negative charged surface: 174.083	Volume: 286.625
Hydrophobic surface: 395.711	Hydrophilic surface: 126.716

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

MMs01423554
ENAMINE-ZINC03407225