MMsINC Database Search


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MMsINC code: MMs02911476

Type: Neutral
Formula: C₁₅H₁₆N₃O₃+

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)C[n+]1ccccc1

InChI:

InChI=1/C15H15N3O3/c1-21-14-9-12(5-6-13(14)19)10-16-17-15(20)11-18-7-3-2-4-8-18/h2-10H,11H2,1H3,(H-,16,17,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.056 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -1.8645	SlogP: 1.105	Reactive groups: 0

Topological Properties
Globularity: 0.0324507	Sterimol/B1: 1.969	Sterimol/B2: 3.60151	Sterimol/B3: 3.6395
Sterimol/B4: 6.47944	Sterimol/L: 18.0435

Surface and Volume Properties
Accessible surface: 558.914	Positive charged surface: 397.032	Negative charged surface: 161.883	Volume: 274.75
Hydrophobic surface: 394.27	Hydrophilic surface: 164.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.