MMsINC Database Search


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MMsINC code: MMs01228605

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1NCc1ccccc1)cccc2

InChI:

InChI=1/C14H13N3/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H2,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.20448 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.94629	SlogP: 2.8605	Reactive groups: 0

Topological Properties
Globularity: 0.0572976	Sterimol/B1: 3.64382	Sterimol/B2: 3.64928	Sterimol/B3: 3.71455
Sterimol/B4: 4.29924	Sterimol/L: 15.7945

Surface and Volume Properties
Accessible surface: 473.503	Positive charged surface: 298.769	Negative charged surface: 174.734	Volume: 230.875
Hydrophobic surface: 378.737	Hydrophilic surface: 94.766

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

MMs01228606
ENAMINE-ZINC00347120