MMsINC Database Search


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MMsINC code: MMs02366671

Type: Neutral
Formula: C₁₀H₁₄N₃+

SMILES:

[NH+]=1CCCNC=1Nc1ccccc1

InChI:

InChI=1/C10H13N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2,(H2,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.0897 kcal/mol

Physical Properties
Molecular Weight: 176.243 g/mol	logS: -1.84918	SlogP: -0.4716	Reactive groups: 0

Topological Properties
Globularity: 0.0532522	Sterimol/B1: 2.66281	Sterimol/B2: 3.24182	Sterimol/B3: 3.34973
Sterimol/B4: 4.46839	Sterimol/L: 12.4066

Surface and Volume Properties
Accessible surface: 395.513	Positive charged surface: 297.443	Negative charged surface: 98.0704	Volume: 185.875
Hydrophobic surface: 325.009	Hydrophilic surface: 70.504

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

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Ions/Tautomers related molecules: no related molecules available.