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MMsINC code: MMs01733535

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[n+]1(cc(ccc1)-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C13H12N3/c1-16-8-4-5-10(9-16)13-14-11-6-2-3-7-12(11)15-13/h2-9H,1H3,(H,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0243 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -3.10172	SlogP: 2.4136	Reactive groups: 0

Topological Properties
Globularity: 0.0047057	Sterimol/B1: 2.1024	Sterimol/B2: 2.51315	Sterimol/B3: 2.53484
Sterimol/B4: 5.9765	Sterimol/L: 13.9642

Surface and Volume Properties
Accessible surface: 433.28	Positive charged surface: 302.458	Negative charged surface: 130.822	Volume: 213.25
Hydrophobic surface: 342.239	Hydrophilic surface: 91.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01733536
IBS-ZINC00242376