MMsINC Database Search


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MMsINC code: MMs00097403

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c([nH]c1CCc1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H15N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10,16H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9788 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.19729	SlogP: 2.34934	Reactive groups: 0

Topological Properties
Globularity: 0.0151383	Sterimol/B1: 2.59727	Sterimol/B2: 2.88635	Sterimol/B3: 3.30807
Sterimol/B4: 4.71911	Sterimol/L: 16.7749

Surface and Volume Properties
Accessible surface: 505.939	Positive charged surface: 334.187	Negative charged surface: 171.752	Volume: 246.375
Hydrophobic surface: 371.158	Hydrophilic surface: 134.781

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

MMs00097404
ASINEX-ZINC00241733