MMsINC Database Search


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MMsINC code: MMs00107371

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7309 kcal/mol

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

Topological Properties
Globularity: 0.0287162	Sterimol/B1: 2.89045	Sterimol/B2: 3.06587	Sterimol/B3: 3.11901
Sterimol/B4: 4.84984	Sterimol/L: 12.5091

Surface and Volume Properties
Accessible surface: 392.625	Positive charged surface: 202.016	Negative charged surface: 190.609	Volume: 187.875
Hydrophobic surface: 219.239	Hydrophilic surface: 173.386

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:

MMs00107370
ASINEX-ZINC00281476