MMsINC Database Search


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MMsINC code: MMs00752220

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2n(cc1CNc1ccccc1)C=CC=C2C

InChI:

InChI=1/C15H15N3/c1-12-6-5-9-18-11-14(17-15(12)18)10-16-13-7-3-2-4-8-13/h2-9,11,16H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6587 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -2.32556	SlogP: 3.0683	Reactive groups: 0

Topological Properties
Globularity: 0.0490122	Sterimol/B1: 2.10903	Sterimol/B2: 2.50103	Sterimol/B3: 3.90492
Sterimol/B4: 6.81117	Sterimol/L: 15.8156

Surface and Volume Properties
Accessible surface: 495.93	Positive charged surface: 344.664	Negative charged surface: 151.266	Volume: 249.875
Hydrophobic surface: 419.081	Hydrophilic surface: 76.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00752221
CHEMBRIDGE-ZINC03105440