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MMsINC code: MMs01733145

Type: Ionized
Formula: C₁₀H₁₄N₃O+

SMILES:

Oc1ccc2[nH]cnc2c1C[NH+](C)C

InChI:

InChI=1/C10H13N3O/c1-13(2)5-7-9(14)4-3-8-10(7)12-6-11-8/h3-4,6,14H,5H2,1-2H3,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.87653 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -1.28969	SlogP: 0.1794	Reactive groups: 0

Topological Properties
Globularity: 0.124659	Sterimol/B1: 2.54091	Sterimol/B2: 4.29289	Sterimol/B3: 5.03206
Sterimol/B4: 5.16987	Sterimol/L: 11.0504

Surface and Volume Properties
Accessible surface: 394.209	Positive charged surface: 327.071	Negative charged surface: 67.1381	Volume: 194.375
Hydrophobic surface: 273.205	Hydrophilic surface: 121.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01733144
IBS-ZINC00229695