MMsINC Database Search


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MMsINC code: MMs02272141

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

Oc1c(O)cc(cc1O)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1182 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -1.44393	SlogP: 0.195684	Reactive groups: 1

Topological Properties
Globularity: 0.039908	Sterimol/B1: 2.20175	Sterimol/B2: 3.50745	Sterimol/B3: 3.57958
Sterimol/B4: 4.8439	Sterimol/L: 12.7542

Surface and Volume Properties
Accessible surface: 405.282	Positive charged surface: 232.547	Negative charged surface: 172.735	Volume: 186.75
Hydrophobic surface: 105.068	Hydrophilic surface: 300.214

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.