MMsINC Database Search


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MMsINC code: MMs02382412

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

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

InChI:

InChI=1/C9H8N2O2/c1-11-9(13)7-5-3-2-4-6(7)8(12)10-11/h2-5H,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7492 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.83191	SlogP: 0.417	Reactive groups: 0

Topological Properties
Globularity: 0.0123731	Sterimol/B1: 2.09856	Sterimol/B2: 2.51297	Sterimol/B3: 3.57778
Sterimol/B4: 5.17958	Sterimol/L: 11.03

Surface and Volume Properties
Accessible surface: 348.064	Positive charged surface: 216.529	Negative charged surface: 131.535	Volume: 159.625
Hydrophobic surface: 239.406	Hydrophilic surface: 108.658

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.