MMsINC Database Search


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MMsINC code: MMs00818856

Type: Ionized
Formula: C₁₆H₁₄N₃O₄-

SMILES:

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

InChI:

InChI=1/C16H15N3O4/c1-18(2)14-7-6-11(8-15(14)19(22)23)10-17-13-5-3-4-12(9-13)16(20)21/h3-10H,1-2H3,(H,20,21)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5258 kcal/mol

Physical Properties
Molecular Weight: 312.305 g/mol	logS: -4.25711	SlogP: 1.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0457219	Sterimol/B1: 2.44131	Sterimol/B2: 3.21139	Sterimol/B3: 4.50167
Sterimol/B4: 6.32584	Sterimol/L: 16.9022

Surface and Volume Properties
Accessible surface: 558.725	Positive charged surface: 307.624	Negative charged surface: 251.101	Volume: 289.375
Hydrophobic surface: 383.59	Hydrophilic surface: 175.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00818855
CHEMBRIDGE-ZINC04982114