MMsINC Database Search


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MMsINC code: MMs02628909

Type: Neutral
Formula: C₁₄H₁₄N₃O₂+

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C14H13N3O2/c1-17-8-2-3-12(10-17)14(19)16-15-9-11-4-6-13(18)7-5-11/h2-10H,1H3,(H-,15,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3287 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -1.78768	SlogP: 1.3398	Reactive groups: 0

Topological Properties
Globularity: 0.00322218	Sterimol/B1: 2.13001	Sterimol/B2: 2.51411	Sterimol/B3: 2.5909
Sterimol/B4: 5.75924	Sterimol/L: 17.5379

Surface and Volume Properties
Accessible surface: 508.908	Positive charged surface: 350.569	Negative charged surface: 158.339	Volume: 249.25
Hydrophobic surface: 325.686	Hydrophilic surface: 183.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.