MMsINC Database Search


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MMsINC code: MMs00600689

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

O=C(N)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4574 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -1.88912	SlogP: -0.1156	Reactive groups: 0

Topological Properties
Globularity: 1.58409e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09944	Sterimol/B3: 2.42008
Sterimol/B4: 4.83778	Sterimol/L: 11.6359

Surface and Volume Properties
Accessible surface: 330.091	Positive charged surface: 183.848	Negative charged surface: 146.244	Volume: 150.375
Hydrophobic surface: 129.387	Hydrophilic surface: 200.704

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.