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MMsINC code: MMs02257669

Type: Ionized
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O=C(NNC(=O)C([NH3+])Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9553 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.31184	SlogP: 0.30077	Reactive groups: 0

Topological Properties
Globularity: 0.0342273	Sterimol/B1: 3.06446	Sterimol/B2: 3.07924	Sterimol/B3: 3.49255
Sterimol/B4: 4.96355	Sterimol/L: 18.5618

Surface and Volume Properties
Accessible surface: 554.954	Positive charged surface: 328.821	Negative charged surface: 226.133	Volume: 283.625
Hydrophobic surface: 407.474	Hydrophilic surface: 147.48

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:

MMs02257668
NCID-ZINC01605464