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MMsINC code: MMs03451498

Type: Ionized
Formula: C₁₀H₁₀N₃O₄-

SMILES:

O=C([O-])C(N(N=O)C(=O)N)Cc1ccccc1

InChI:

InChI=1/C10H11N3O4/c11-10(16)13(12-17)8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,16)(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0689 kcal/mol

Physical Properties
Molecular Weight: 236.207 g/mol	logS: -2.22933	SlogP: -0.59033	Reactive groups: 0

Topological Properties
Globularity: 0.273963	Sterimol/B1: 3.4644	Sterimol/B2: 3.63788	Sterimol/B3: 4.24281
Sterimol/B4: 4.65026	Sterimol/L: 11.3442

Surface and Volume Properties
Accessible surface: 411.159	Positive charged surface: 185.786	Negative charged surface: 225.374	Volume: 205.125
Hydrophobic surface: 247.421	Hydrophilic surface: 163.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03451497
PUBCHEM-ZINC05933594