MMsINC Database Search


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MMsINC code: MMs00107374

Type: Ionized
Formula: C₁₀H₉N₂O₄-

SMILES:

OC(C(O)C(=O)[O-])c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H10N2O4/c13-7(8(14)10(15)16)9-11-5-3-1-2-4-6(5)12-9/h1-4,7-8,13-14H,(H,11,12)(H,15,16)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3269 kcal/mol

Physical Properties
Molecular Weight: 221.192 g/mol	logS: -1.46117	SlogP: -1.1974	Reactive groups: 0

Topological Properties
Globularity: 0.0528679	Sterimol/B1: 2.55749	Sterimol/B2: 3.26615	Sterimol/B3: 3.38423
Sterimol/B4: 4.52244	Sterimol/L: 13.2514

Surface and Volume Properties
Accessible surface: 400.006	Positive charged surface: 207.61	Negative charged surface: 192.396	Volume: 188.875
Hydrophobic surface: 216.48	Hydrophilic surface: 183.526

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00107373
ASINEX-ZINC00281479