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MMsINC code: MMs03537150

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O=C1c2c([nH]cc2CCN)C=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0627 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -0.97189	SlogP: 0.29447	Reactive groups: 1

Topological Properties
Globularity: 0.0593601	Sterimol/B1: 2.29018	Sterimol/B2: 2.68967	Sterimol/B3: 2.92066
Sterimol/B4: 6.72677	Sterimol/L: 11.7933

Surface and Volume Properties
Accessible surface: 379.888	Positive charged surface: 230.379	Negative charged surface: 149.509	Volume: 176.25
Hydrophobic surface: 181.364	Hydrophilic surface: 198.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03537151
PUBCHEM-ZINC06091172