MMsINC Database Search


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MMsINC code: MMs00271134

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c([nH]c1NCc1ccccc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.03218 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.42021	SlogP: 3.16892	Reactive groups: 0

Topological Properties
Globularity: 0.0469295	Sterimol/B1: 2.54217	Sterimol/B2: 3.63858	Sterimol/B3: 3.65469
Sterimol/B4: 5.48645	Sterimol/L: 16.8438

Surface and Volume Properties
Accessible surface: 500.408	Positive charged surface: 325.31	Negative charged surface: 175.098	Volume: 250.125
Hydrophobic surface: 405.684	Hydrophilic surface: 94.724

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

MMs00271135
ASINEX-ZINC02430082