MMsINC Database Search


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MMsINC code: MMs00015069

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[n+]1(c2cc(N)ccc2cc2c1cc(N)cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7505 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.13148	SlogP: 2.3411	Reactive groups: 0

Topological Properties
Globularity: 0.00527727	Sterimol/B1: 1.969	Sterimol/B2: 2.10879	Sterimol/B3: 2.51322
Sterimol/B4: 6.86656	Sterimol/L: 13.836

Surface and Volume Properties
Accessible surface: 430.246	Positive charged surface: 290.823	Negative charged surface: 128.802	Volume: 223.125
Hydrophobic surface: 275.502	Hydrophilic surface: 154.744

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: no related molecules available.