MMsINC Database Search


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MMsINC code: MMs02224156

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

Oc1cc2c([nH]cc2CC(=O)N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0943 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.62642	SlogP: 0.90127	Reactive groups: 0

Topological Properties
Globularity: 0.0673257	Sterimol/B1: 2.98849	Sterimol/B2: 3.27347	Sterimol/B3: 4.1125
Sterimol/B4: 4.95694	Sterimol/L: 11.5628

Surface and Volume Properties
Accessible surface: 384.449	Positive charged surface: 241.937	Negative charged surface: 138.93	Volume: 176.875
Hydrophobic surface: 184.362	Hydrophilic surface: 200.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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.