MMsINC Database Search


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MMsINC code: MMs02258043

Type: Neutral
Formula: C₁₀H₁₂N₃+

SMILES:

[NH3+]CCc1nc2c(nc1)cccc2

InChI:

InChI=1/C10H11N3/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,7H,5-6,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4591 kcal/mol

Physical Properties
Molecular Weight: 174.227 g/mol	logS: -0.539	SlogP: 0.41417	Reactive groups: 0

Topological Properties
Globularity: 0.0195122	Sterimol/B1: 2.3838	Sterimol/B2: 2.38628	Sterimol/B3: 3.68222
Sterimol/B4: 4.69421	Sterimol/L: 12.8745

Surface and Volume Properties
Accessible surface: 389.305	Positive charged surface: 293.432	Negative charged surface: 95.8733	Volume: 178.625
Hydrophobic surface: 276.167	Hydrophilic surface: 113.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02258044
NCID-ZINC01605920