MMsINC Database Search


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MMsINC code: MMs02129516

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccc(cc1)C)ccnc2

InChI:

InChI=1/C13H11N3/c1-9-2-4-10(5-3-9)13-15-11-6-7-14-8-12(11)16-13/h2-8H,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9693 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -3.68163	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0172184	Sterimol/B1: 2.46901	Sterimol/B2: 2.51038	Sterimol/B3: 3.72409
Sterimol/B4: 4.08871	Sterimol/L: 14.6583

Surface and Volume Properties
Accessible surface: 429.687	Positive charged surface: 301.13	Negative charged surface: 128.556	Volume: 212.125
Hydrophobic surface: 322.187	Hydrophilic surface: 107.5

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

MMs02129517
MAYBRIDGE-ZINC00085228