MMsINC Database Search


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MMsINC code: MMs00059330

Type: Neutral
Formula: C₉H₆N₂O₄

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(O)=O

InChI:

InChI=1/C9H6N2O4/c12-7-8(13)11-6-3-4(9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.115 kcal/mol

Physical Properties
Molecular Weight: 206.157 g/mol	logS: -1.9073	SlogP: 0.2754	Reactive groups: 0

Topological Properties
Globularity: 9.13399e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 2.99396
Sterimol/B4: 5.01238	Sterimol/L: 12.4685

Surface and Volume Properties
Accessible surface: 354.988	Positive charged surface: 186.653	Negative charged surface: 168.335	Volume: 166.25
Hydrophobic surface: 115.233	Hydrophilic surface: 239.755

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00059331
ASINEX-ZINC00015171