MMsINC Database Search


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MMsINC code: MMs02119261

Type: Neutral
Formula: C₁₅H₁₈N₃+

SMILES:

[NH+](=C(\Nc1cccnc1)/c1ccccc1)/C(C)C

InChI:

InChI=1/C15H17N3/c1-12(2)17-15(13-7-4-3-5-8-13)18-14-9-6-10-16-11-14/h3-12H,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.161 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -2.82153	SlogP: 1.4293	Reactive groups: 0

Topological Properties
Globularity: 0.176839	Sterimol/B1: 2.19216	Sterimol/B2: 2.67581	Sterimol/B3: 5.32265
Sterimol/B4: 7.00924	Sterimol/L: 14.0617

Surface and Volume Properties
Accessible surface: 493.399	Positive charged surface: 339.988	Negative charged surface: 153.411	Volume: 258.25
Hydrophobic surface: 413.49	Hydrophilic surface: 79.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02119262
KEYORGANICS-ZINC04051205