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MMsINC code: MMs03128016

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

OC(=O)C(N)Cc1ncn(c1)Cc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H16N4O4/c1-9-4-10(2-3-13(9)18(21)22)6-17-7-11(16-8-17)5-12(15)14(19)20/h2-4,7-8,12H,5-6,15H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9053 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.47686	SlogP: 1.36879	Reactive groups: 0

Topological Properties
Globularity: 0.0943054	Sterimol/B1: 2.36272	Sterimol/B2: 3.1245	Sterimol/B3: 5.47765
Sterimol/B4: 5.68138	Sterimol/L: 16.4962

Surface and Volume Properties
Accessible surface: 536.593	Positive charged surface: 323.815	Negative charged surface: 212.779	Volume: 274.5
Hydrophobic surface: 287.221	Hydrophilic surface: 249.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.