MMsINC Database Search


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MMsINC code: MMs00996799

Type: Neutral
Formula: C₈H₆N₂O₃

SMILES:

O=C1Nc2cc(ccc2N1)C(O)=O

InChI:

InChI=1/C8H6N2O3/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9927 kcal/mol

Physical Properties
Molecular Weight: 178.147 g/mol	logS: -1.57595	SlogP: 1.3422	Reactive groups: 0

Topological Properties
Globularity: 1.57392e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09816	Sterimol/B3: 2.9668
Sterimol/B4: 4.8459	Sterimol/L: 12.1071

Surface and Volume Properties
Accessible surface: 336.816	Positive charged surface: 196.665	Negative charged surface: 140.151	Volume: 147.875
Hydrophobic surface: 124.654	Hydrophilic surface: 212.162

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00996800
CHEMDIV-ZINC05582901