MMsINC Database Search


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MMsINC code: MMs01828648

Type: Ionized
Formula: C₁₃H₁₇N₄O+

SMILES:

Oc1ccccc1-c1nc(cc(n1)NCC[NH3+])C

InChI:

InChI=1/C13H16N4O/c1-9-8-12(15-7-6-14)17-13(16-9)10-4-2-3-5-11(10)18/h2-5,8,18H,6-7,14H2,1H3,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3698 kcal/mol

Physical Properties
Molecular Weight: 245.306 g/mol	logS: -2.69953	SlogP: 0.81142	Reactive groups: 0

Topological Properties
Globularity: 0.0129646	Sterimol/B1: 1.969	Sterimol/B2: 2.37781	Sterimol/B3: 2.37917
Sterimol/B4: 8.83753	Sterimol/L: 15.3211

Surface and Volume Properties
Accessible surface: 494.616	Positive charged surface: 351.392	Negative charged surface: 138.181	Volume: 244.25
Hydrophobic surface: 339.504	Hydrophilic surface: 155.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01828647
IBS-ZINC02307123