MMsINC Database Search


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MMsINC code: MMs03510607

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[n+]1([nH]c(cc1C)C)-c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C15H15N3/c1-10-8-15(18-12(3)9-11(2)17-18)16-14-7-5-4-6-13(10)14/h4-9H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4617 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.5149	SlogP: 2.76486	Reactive groups: 0

Topological Properties
Globularity: 0.0285571	Sterimol/B1: 2.07493	Sterimol/B2: 2.4176	Sterimol/B3: 3.34542
Sterimol/B4: 7.50031	Sterimol/L: 14.5376

Surface and Volume Properties
Accessible surface: 472.207	Positive charged surface: 289.434	Negative charged surface: 177.462	Volume: 243.875
Hydrophobic surface: 429.103	Hydrophilic surface: 43.104

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: no related molecules available.