MMsINC Database Search


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MMsINC code: MMs03240921

Type: Neutral
Formula: C₁₇H₁₈N₃O₂+

SMILES:

O(C(=O)Cn1c2c([n+](Cc3ccccc3)c1N)cccc2)C

InChI:

InChI=1/C17H17N3O2/c1-22-16(21)12-20-15-10-6-5-9-14(15)19(17(20)18)11-13-7-3-2-4-8-13/h2-10,18H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3137 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.0669	SlogP: 2.2651	Reactive groups: 1

Topological Properties
Globularity: 0.087048	Sterimol/B1: 3.35459	Sterimol/B2: 3.44318	Sterimol/B3: 3.78476
Sterimol/B4: 7.36538	Sterimol/L: 15.6254

Surface and Volume Properties
Accessible surface: 536.778	Positive charged surface: 354.684	Negative charged surface: 182.094	Volume: 293.75
Hydrophobic surface: 436.546	Hydrophilic surface: 100.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.