MMsINC Database Search


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MMsINC code: MMs03017026

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

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

InChI:

InChI=1/C10H10N2O2/c11-9(13)6-3-7-1-4-8(5-2-7)10(12)14/h1-6H,(H2,11,13)(H2,12,14)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5623 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.39494	SlogP: 0.284	Reactive groups: 1

Topological Properties
Globularity: 7.07341e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09817	Sterimol/B3: 2.49339
Sterimol/B4: 5.10042	Sterimol/L: 13.8121

Surface and Volume Properties
Accessible surface: 385.786	Positive charged surface: 211.938	Negative charged surface: 173.848	Volume: 179.5
Hydrophobic surface: 175.79	Hydrophilic surface: 209.996

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.