MMsINC Database Search


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MMsINC code: MMs03451552

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8206 kcal/mol

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

Topological Properties
Globularity: 0.244362	Sterimol/B1: 2.89063	Sterimol/B2: 3.84924	Sterimol/B3: 4.3474
Sterimol/B4: 4.65512	Sterimol/L: 11.2715

Surface and Volume Properties
Accessible surface: 414.337	Positive charged surface: 192.334	Negative charged surface: 222.003	Volume: 202.125
Hydrophobic surface: 251.698	Hydrophilic surface: 162.639

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

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Parent related molecule:

MMs03451551
PUBCHEM-ZINC05933646