MMsINC Database Search


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MMsINC code: MMs00134652

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c(n(Cc3ccc(cc3)C)c1N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.03651 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.23864	SlogP: 2.66072	Reactive groups: 0

Topological Properties
Globularity: 0.134471	Sterimol/B1: 2.54638	Sterimol/B2: 3.26749	Sterimol/B3: 4.8148
Sterimol/B4: 5.5998	Sterimol/L: 14.3138

Surface and Volume Properties
Accessible surface: 472.729	Positive charged surface: 311.132	Negative charged surface: 161.596	Volume: 247.75
Hydrophobic surface: 373.55	Hydrophilic surface: 99.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00134653
ASINEX-ZINC00432105