MMsINC Database Search


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MMsINC code: MMs02272139

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

Oc1ccc(O)cc1\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C10H8N2O3/c11-5-7(10(12)15)3-6-4-8(13)1-2-9(6)14/h1-4,13-14H,(H2,12,15)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8319 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -1.80588	SlogP: 0.490084	Reactive groups: 1

Topological Properties
Globularity: 0.0436072	Sterimol/B1: 2.80302	Sterimol/B2: 3.20136	Sterimol/B3: 4.0609
Sterimol/B4: 4.82042	Sterimol/L: 12.1977

Surface and Volume Properties
Accessible surface: 393.52	Positive charged surface: 223.108	Negative charged surface: 170.413	Volume: 180
Hydrophobic surface: 138.722	Hydrophilic surface: 254.798

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.