MMsINC Database Search


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MMsINC code: MMs00485058

Type: Ionized
Formula: C₁₄H₁₆N₃O₂+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C([NH3+])CC(=O)N

InChI:

InChI=1/C14H15N3O2/c15-12(8-13(16)18)14(19)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H2,16,18)(H,17,19)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6246 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -3.2923	SlogP: 0.2642	Reactive groups: 0

Topological Properties
Globularity: 0.0346717	Sterimol/B1: 2.77994	Sterimol/B2: 3.24791	Sterimol/B3: 3.77232
Sterimol/B4: 4.42234	Sterimol/L: 15.9811

Surface and Volume Properties
Accessible surface: 499.075	Positive charged surface: 312.263	Negative charged surface: 176.2	Volume: 251
Hydrophobic surface: 306.414	Hydrophilic surface: 192.661

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00485057
BACHEM-ZINC04899577