MMsINC Database Search


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MMsINC code: MMs02162590

Type: Ionized
Formula: C₁₅H₁₈N₃O+

SMILES:

O=C(C1CC[NH2+]CC1)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C15H17N3O/c19-15(13-5-7-16-8-6-13)12-1-3-14(4-2-12)18-10-9-17-11-18/h1-4,9-11,13,16H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1523 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -2.06329	SlogP: 1.0284	Reactive groups: 0

Topological Properties
Globularity: 0.0442852	Sterimol/B1: 2.49518	Sterimol/B2: 3.0891	Sterimol/B3: 3.44062
Sterimol/B4: 5.58095	Sterimol/L: 15.7187

Surface and Volume Properties
Accessible surface: 487.035	Positive charged surface: 354.787	Negative charged surface: 132.248	Volume: 260.75
Hydrophobic surface: 362.696	Hydrophilic surface: 124.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02162589
MAYBRIDGE-ZINC04262661