MMsINC Database Search


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MMsINC code: MMs00606223

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H10N2O2/c15-11-5-8(12(16)14-11)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7401 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.17501	SlogP: 1.298	Reactive groups: 0

Topological Properties
Globularity: 0.096241	Sterimol/B1: 2.43508	Sterimol/B2: 3.25738	Sterimol/B3: 4.16544
Sterimol/B4: 5.74311	Sterimol/L: 12.9073

Surface and Volume Properties
Accessible surface: 405.523	Positive charged surface: 213.448	Negative charged surface: 187.078	Volume: 196.625
Hydrophobic surface: 235.186	Hydrophilic surface: 170.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.