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MMsINC code: MMs01308251

Type: Neutral
Formula: C₁₇H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1-c1c([nH]nc1C)-c1ccccc1)cccc2

InChI:

InChI=1/C17H14N4/c1-11-15(16(21-20-11)12-7-3-2-4-8-12)17-18-13-9-5-6-10-14(13)19-17/h2-10H,1H3,(H,18,19)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2601 kcal/mol

Physical Properties
Molecular Weight: 275.335 g/mol	logS: -5.61046	SlogP: 3.34752	Reactive groups: 0

Topological Properties
Globularity: 0.0871632	Sterimol/B1: 2.47845	Sterimol/B2: 2.90126	Sterimol/B3: 3.81003
Sterimol/B4: 8.992	Sterimol/L: 13.2953

Surface and Volume Properties
Accessible surface: 512.05	Positive charged surface: 311.598	Negative charged surface: 200.452	Volume: 272.25
Hydrophobic surface: 417.349	Hydrophilic surface: 94.701

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

MMs01308252
ENAMINE-ZINC03212872