MMsINC Database Search


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MMsINC code: MMs00482755

Type: Ionized
Formula: C₁₄H₁₆N₃O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3001 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -3.30439	SlogP: 0.1364	Reactive groups: 0

Topological Properties
Globularity: 0.00593811	Sterimol/B1: 2.33692	Sterimol/B2: 2.51222	Sterimol/B3: 4.02801
Sterimol/B4: 4.32482	Sterimol/L: 18.3488

Surface and Volume Properties
Accessible surface: 515.329	Positive charged surface: 338.125	Negative charged surface: 165.842	Volume: 255
Hydrophobic surface: 334.3	Hydrophilic surface: 181.029

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

search links for this molecule:

Parent related molecule:

MMs00482754
BACHEM-ZINC02169105