MMsINC Database Search


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MMsINC code: MMs00072802

Type: Ionized
Formula: C₁₅H₁₈N₃O₂+

SMILES:

o1cccc1C[NH+]1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C15H17N3O2/c19-15(13-3-1-5-16-11-13)18-8-6-17(7-9-18)12-14-4-2-10-20-14/h1-5,10-11H,6-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9621 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -1.70869	SlogP: 0.4819	Reactive groups: 0

Topological Properties
Globularity: 0.084591	Sterimol/B1: 2.52046	Sterimol/B2: 3.57161	Sterimol/B3: 4.59139
Sterimol/B4: 5.85203	Sterimol/L: 15.1407

Surface and Volume Properties
Accessible surface: 513.731	Positive charged surface: 352.429	Negative charged surface: 161.302	Volume: 270.875
Hydrophobic surface: 431.973	Hydrophilic surface: 81.758

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:

MMs00072801
ASINEX-ZINC00088186