MMsINC Database Search


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MMsINC code: MMs01225564

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1ccccc1N)C

InChI:

InChI=1/C14H13N3/c1-9-6-7-12-13(8-9)17-14(16-12)10-4-2-3-5-11(10)15/h2-8H,15H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2532 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -4.66065	SlogP: 2.53962	Reactive groups: 0

Topological Properties
Globularity: 0.039671	Sterimol/B1: 2.34582	Sterimol/B2: 3.26683	Sterimol/B3: 3.43325
Sterimol/B4: 4.96344	Sterimol/L: 14.8636

Surface and Volume Properties
Accessible surface: 457.525	Positive charged surface: 299.459	Negative charged surface: 158.066	Volume: 227.75
Hydrophobic surface: 351.903	Hydrophilic surface: 105.622

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

MMs01225565
ENAMINE-ZINC00146410