MMsINC Database Search


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MMsINC code: MMs00170241

Type: Tautomer
Formula: C₁₃H₁₃N₄+

SMILES:

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

InChI:

InChI=1/C13H12N4/c14-9-6-4-8(5-7-9)13-16-11-3-1-2-10(15)12(11)17-13/h1-7H,14-15H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5454 kcal/mol

Physical Properties
Molecular Weight: 225.275 g/mol	logS: -3.90761	SlogP: 1.8134	Reactive groups: 0

Topological Properties
Globularity: 0.0163082	Sterimol/B1: 2.37771	Sterimol/B2: 2.81582	Sterimol/B3: 3.16117
Sterimol/B4: 5.53152	Sterimol/L: 14.5861

Surface and Volume Properties
Accessible surface: 444.575	Positive charged surface: 303.004	Negative charged surface: 141.571	Volume: 220.875
Hydrophobic surface: 267.025	Hydrophilic surface: 177.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00170240
ASINEX-ZINC00801193