MMsINC Database Search


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MMsINC code: MMs01974542

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(NC(=O)C)cc2

InChI:

InChI=1/C13H10N2O2/c1-7(16)14-10-5-6-11-12-8(10)3-2-4-9(12)13(17)15-11/h2-6H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8098 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.7967	SlogP: 2.3639	Reactive groups: 0

Topological Properties
Globularity: 0.011951	Sterimol/B1: 2.43725	Sterimol/B2: 2.54403	Sterimol/B3: 4.87164
Sterimol/B4: 5.08836	Sterimol/L: 13.5073

Surface and Volume Properties
Accessible surface: 415.469	Positive charged surface: 232.598	Negative charged surface: 172.764	Volume: 206.875
Hydrophobic surface: 286.76	Hydrophilic surface: 128.709

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.