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MMsINC code: MMs01739053

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1[n+]([O-])c2c(n1C)/C(=N/O)/CCC2

InChI:

InChI=1/C15H17N3O3/c1-17-14-12(16-19)4-3-5-13(14)18(20)15(17)10-6-8-11(21-2)9-7-10/h6-9,19H,3-5H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3114 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.64597	SlogP: 2.20787	Reactive groups: 0

Topological Properties
Globularity: 0.0358262	Sterimol/B1: 2.48985	Sterimol/B2: 2.65751	Sterimol/B3: 3.33577
Sterimol/B4: 6.6176	Sterimol/L: 15.9584

Surface and Volume Properties
Accessible surface: 512.381	Positive charged surface: 358.78	Negative charged surface: 153.6	Volume: 272
Hydrophobic surface: 383.434	Hydrophilic surface: 128.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.