MMsINC Database Search


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MMsINC code: MMs02368162

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=C1N(NC(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C10H8N2O3/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10(12)15/h2-5H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3772 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -2.22658	SlogP: 0.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0342228	Sterimol/B1: 2.98595	Sterimol/B2: 3.0001	Sterimol/B3: 3.92231
Sterimol/B4: 4.16575	Sterimol/L: 12.6907

Surface and Volume Properties
Accessible surface: 394.289	Positive charged surface: 206.881	Negative charged surface: 187.409	Volume: 179.75
Hydrophobic surface: 255.502	Hydrophilic surface: 138.787

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.