MMsINC Database Search


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MMsINC code: MMs00095589

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccc(N)cc1)c(ccc2)C

InChI:

InChI=1/C14H13N3/c1-9-3-2-4-12-13(9)17-14(16-12)10-5-7-11(15)8-6-10/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)=44.7662 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -4.3472	SlogP: 2.53962	Reactive groups: 0

Topological Properties
Globularity: 0.0187028	Sterimol/B1: 2.0137	Sterimol/B2: 2.41844	Sterimol/B3: 2.96855
Sterimol/B4: 6.85401	Sterimol/L: 14.5872

Surface and Volume Properties
Accessible surface: 461.535	Positive charged surface: 299.884	Negative charged surface: 161.651	Volume: 230
Hydrophobic surface: 342.016	Hydrophilic surface: 119.519

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

MMs00095590
ASINEX-ZINC00235496