MMsINC Database Search


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MMsINC code: MMs00838085

Type: Ionized
Formula: C₁₃H₁₈N₃O+

SMILES:

OCC([NH2+]Cc1ccccc1)Cc1nc[nH]c1

InChI:

InChI=1/C13H17N3O/c17-9-13(6-12-8-14-10-16-12)15-7-11-4-2-1-3-5-11/h1-5,8,10,13,15,17H,6-7,9H2,(H,14,16)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0126 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.48496	SlogP: 0.34307	Reactive groups: 0

Topological Properties
Globularity: 0.0838632	Sterimol/B1: 2.4554	Sterimol/B2: 3.93059	Sterimol/B3: 4.33312
Sterimol/B4: 6.24779	Sterimol/L: 12.9562

Surface and Volume Properties
Accessible surface: 468.737	Positive charged surface: 347.421	Negative charged surface: 121.316	Volume: 241.625
Hydrophobic surface: 358.872	Hydrophilic surface: 109.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00838084
CHEMDIV-ZINC00198392