MMsINC Database Search


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MMsINC code: MMs02191195

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O=C(Nc1ccccc1)\C=C\C(=O)N

InChI:

InChI=1/C10H10N2O2/c11-9(13)6-7-10(14)12-8-4-2-1-3-5-8/h1-7H,(H2,11,13)(H,12,14)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8977 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.37135	SlogP: 0.6666	Reactive groups: 1

Topological Properties
Globularity: 0.0127222	Sterimol/B1: 2.35224	Sterimol/B2: 2.57333	Sterimol/B3: 3.37505
Sterimol/B4: 4.35187	Sterimol/L: 14.4808

Surface and Volume Properties
Accessible surface: 405.728	Positive charged surface: 227.213	Negative charged surface: 178.515	Volume: 181.125
Hydrophobic surface: 243.721	Hydrophilic surface: 162.007

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.