MMsINC Database Search


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MMsINC code: MMs01989418

Type: Ionized
Formula: C₁₃H₁₆N₃+

SMILES:

[NH2+]1CCc2nc[nH]c2C1c1ccc(cc1)C

InChI:

InChI=1/C13H15N3/c1-9-2-4-10(5-3-9)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9001 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -2.43674	SlogP: 1.02249	Reactive groups: 0

Topological Properties
Globularity: 0.129316	Sterimol/B1: 3.08966	Sterimol/B2: 4.22047	Sterimol/B3: 4.22372
Sterimol/B4: 5.18136	Sterimol/L: 13.0333

Surface and Volume Properties
Accessible surface: 443.988	Positive charged surface: 342.558	Negative charged surface: 101.43	Volume: 223.25
Hydrophobic surface: 363.33	Hydrophilic surface: 80.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01989416
IFLAB-ZINC02456024