MMsINC Database Search


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MMsINC code: MMs02465531

Type: Ionized
Formula: C₁₃H₁₈N₃O+

SMILES:

O(C)c1ccc2c([nH]c3c2CC[NH2+]C3C)c1N

InChI:

InChI=1/C13H17N3O/c1-7-12-9(5-6-15-7)8-3-4-10(17-2)11(14)13(8)16-12/h3-4,7,15-16H,5-6,14H2,1-2H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1971 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.82615	SlogP: 1.03467	Reactive groups: 0

Topological Properties
Globularity: 0.0351649	Sterimol/B1: 2.47393	Sterimol/B2: 2.53818	Sterimol/B3: 3.61113
Sterimol/B4: 6.33738	Sterimol/L: 13.9367

Surface and Volume Properties
Accessible surface: 454.661	Positive charged surface: 371.978	Negative charged surface: 77.2621	Volume: 235.375
Hydrophobic surface: 325.646	Hydrophilic surface: 129.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02465530
NCID-ZINC05486836