MMsINC Database Search


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MMsINC code: MMs02305733

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

OC(=O)C(=O)Nc1cc(N)ccc1

InChI:

InChI=1/C8H8N2O3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9533 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -1.30369	SlogP: 0.2919	Reactive groups: 0

Topological Properties
Globularity: 0.0157749	Sterimol/B1: 2.39228	Sterimol/B2: 2.56574	Sterimol/B3: 2.60552
Sterimol/B4: 5.73493	Sterimol/L: 12.0511

Surface and Volume Properties
Accessible surface: 363.903	Positive charged surface: 213.387	Negative charged surface: 150.516	Volume: 158.25
Hydrophobic surface: 148.152	Hydrophilic surface: 215.751

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

MMs02305734
NCID-ZINC01669684