MMsINC Database Search


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MMsINC code: MMs01563407

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(NC)cc2)ccc1

InChI:

InChI=1/C16H15N3O4/c1-10(20)11-4-3-5-13(8-11)18-16(21)12-6-7-14(17-2)15(9-12)19(22)23/h3-9,17H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.143 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.25383	SlogP: 3.0914	Reactive groups: 0

Topological Properties
Globularity: 0.0241168	Sterimol/B1: 2.5895	Sterimol/B2: 3.67897	Sterimol/B3: 4.03239
Sterimol/B4: 5.8219	Sterimol/L: 17.2417

Surface and Volume Properties
Accessible surface: 548.691	Positive charged surface: 299.22	Negative charged surface: 249.471	Volume: 284.5
Hydrophobic surface: 380.748	Hydrophilic surface: 167.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.