MMsINC Database Search


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MMsINC code: MMs02303321

Type: Tautomer
Formula: C₁₀H₁₃N₃+2

SMILES:

[nH+]1c2c([nH]c1C[NH+]1CC1)cccc2

InChI:

InChI=1/C10H11N3/c1-2-4-9-8(3-1)11-10(12-9)7-13-5-6-13/h1-4H,5-7H2,(H,11,12)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5942 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -1.60791	SlogP: -0.3531	Reactive groups: 1

Topological Properties
Globularity: 0.0541544	Sterimol/B1: 3.05922	Sterimol/B2: 3.16842	Sterimol/B3: 3.21014
Sterimol/B4: 4.81082	Sterimol/L: 12.8606

Surface and Volume Properties
Accessible surface: 400.154	Positive charged surface: 318.124	Negative charged surface: 82.0303	Volume: 183.75
Hydrophobic surface: 307.504	Hydrophilic surface: 92.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02303320
NCID-ZINC01667155