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MMsINC code: MMs01330566

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(N(C)C)C

InChI:

InChI=1/C12H17N3O4/c1-8(14(2)3)12(16)13-10-7-9(15(17)18)5-6-11(10)19-4/h5-8H,1-4H3,(H,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.17 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -2.65268	SlogP: 1.492	Reactive groups: 0

Topological Properties
Globularity: 0.0629988	Sterimol/B1: 3.17504	Sterimol/B2: 3.29708	Sterimol/B3: 3.97496
Sterimol/B4: 7.52331	Sterimol/L: 13.3189

Surface and Volume Properties
Accessible surface: 484.381	Positive charged surface: 331.695	Negative charged surface: 152.687	Volume: 247
Hydrophobic surface: 348.978	Hydrophilic surface: 135.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs01330567
ENAMINE-ZINC03250858