MMsINC Database Search


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MMsINC code: MMs02962486

Type: Neutral
Formula: C₁₄H₁₄N₃O₂+

SMILES:

O=C(Nc1cc[n+](cc1)CC(=O)N)c1ccccc1

InChI:

InChI=1/C14H13N3O2/c15-13(18)10-17-8-6-12(7-9-17)16-14(19)11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4876 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -2.24491	SlogP: 0.9781	Reactive groups: 0

Topological Properties
Globularity: 0.0281185	Sterimol/B1: 3.03994	Sterimol/B2: 3.27414	Sterimol/B3: 3.58432
Sterimol/B4: 3.92902	Sterimol/L: 17.0222

Surface and Volume Properties
Accessible surface: 482.793	Positive charged surface: 310.627	Negative charged surface: 172.166	Volume: 244.875
Hydrophobic surface: 312.35	Hydrophilic surface: 170.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.