MMsINC Database Search


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MMsINC code: MMs00015952

Type: Neutral
Formula: C₁₇H₁₈N₃O₄+

SMILES:

O1c2c(N=C3C1=CC(=[N+](CC)CC)C=C3)c(cc(O)c2O)C(=O)N

InChI:

InChI=1/C17H17N3O4/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22/h5-8H,3-4H2,1-2H3,(H3,18,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.56 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.06436	SlogP: 1.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0269382	Sterimol/B1: 2.29613	Sterimol/B2: 3.43187	Sterimol/B3: 4.41483
Sterimol/B4: 6.37032	Sterimol/L: 15.3501

Surface and Volume Properties
Accessible surface: 554.627	Positive charged surface: 375.424	Negative charged surface: 179.203	Volume: 299.25
Hydrophobic surface: 301.832	Hydrophilic surface: 252.795

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.