MMsINC Database Search


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MMsINC code: MMs00071609

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C1NC(=O)NC(=C1)c1ccccc1

InChI:

InChI=1/C10H8N2O2/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.8258 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.47975	SlogP: 0.8669	Reactive groups: 0

Topological Properties
Globularity: 6.20008e-07	Sterimol/B1: 2.09701	Sterimol/B2: 2.0994	Sterimol/B3: 3.96317
Sterimol/B4: 3.96576	Sterimol/L: 11.8254

Surface and Volume Properties
Accessible surface: 360.423	Positive charged surface: 177.969	Negative charged surface: 182.453	Volume: 169.875
Hydrophobic surface: 215.243	Hydrophilic surface: 145.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.