MMsINC Database Search


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MMsINC code: MMs00532017

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=C1N(CC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C10H8N2O3/c11-8(13)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6518 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -2.21329	SlogP: -0.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0548087	Sterimol/B1: 3.01391	Sterimol/B2: 3.14023	Sterimol/B3: 3.30651
Sterimol/B4: 4.68898	Sterimol/L: 12.3927

Surface and Volume Properties
Accessible surface: 387.455	Positive charged surface: 215.149	Negative charged surface: 172.306	Volume: 178
Hydrophobic surface: 198.926	Hydrophilic surface: 188.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.