MMsINC Database Search


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MMsINC code: MMs01779675

Type: Neutral
Formula: C₁₅H₁₆N₃O₂+

SMILES:

O=C(NCc1ccccc1)C[n+]1ccc(cc1)\C=N\O

InChI:

InChI=1/C15H15N3O2/c19-15(16-10-13-4-2-1-3-5-13)12-18-8-6-14(7-9-18)11-17-20/h1-9,11H,10,12H2,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6992 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -1.75816	SlogP: 1.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0319958	Sterimol/B1: 3.20162	Sterimol/B2: 3.38158	Sterimol/B3: 3.60346
Sterimol/B4: 4.04792	Sterimol/L: 18.9383

Surface and Volume Properties
Accessible surface: 547.093	Positive charged surface: 361.214	Negative charged surface: 185.879	Volume: 266.375
Hydrophobic surface: 370.337	Hydrophilic surface: 176.756

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.