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MMsINC code: MMs01229616

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1Cc1ncccc1)cccc2

InChI:

InChI=1/C13H11N3/c1-2-7-12-11(6-1)15-13(16-12)9-10-5-3-4-8-14-10/h1-8H,9H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0632 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -2.30972	SlogP: 1.96777	Reactive groups: 0

Topological Properties
Globularity: 0.0052619	Sterimol/B1: 2.37868	Sterimol/B2: 2.3854	Sterimol/B3: 4.05803
Sterimol/B4: 4.12807	Sterimol/L: 14.3354

Surface and Volume Properties
Accessible surface: 431.789	Positive charged surface: 296.3	Negative charged surface: 135.489	Volume: 214.5
Hydrophobic surface: 371.468	Hydrophilic surface: 60.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01229617
ENAMINE-ZINC00390283