MMsINC Database Search


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MMsINC code: MMs01730888

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C1N(NC(=O)C=C1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4567 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.42013	SlogP: 0.6206	Reactive groups: 0

Topological Properties
Globularity: 0.0545859	Sterimol/B1: 2.65276	Sterimol/B2: 2.6667	Sterimol/B3: 3.80249
Sterimol/B4: 3.82025	Sterimol/L: 12.0992

Surface and Volume Properties
Accessible surface: 370.099	Positive charged surface: 186.084	Negative charged surface: 184.015	Volume: 173.375
Hydrophobic surface: 261.779	Hydrophilic surface: 108.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.