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MMsINC code: MMs01675847

Type: Neutral
Formula: C₁₇H₁₈N₃O₃+

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)C(C(=[NH2+])C)C#N

InChI:

InChI=1/C17H17N3O3/c1-11(19)14(8-18)16(21)10-23-17(22)7-6-12-9-20-15-5-3-2-4-13(12)15/h2-5,9,14,19-20H,6-7,10H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0906 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -2.98018	SlogP: 0.572554	Reactive groups: 1

Topological Properties
Globularity: 0.0573797	Sterimol/B1: 3.63399	Sterimol/B2: 3.8353	Sterimol/B3: 4.47189
Sterimol/B4: 5.29076	Sterimol/L: 18.6713

Surface and Volume Properties
Accessible surface: 598.603	Positive charged surface: 361.369	Negative charged surface: 233.2	Volume: 302.75
Hydrophobic surface: 367.627	Hydrophilic surface: 230.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01675849
ENAMINE-ZINC06566878