MMsINC Database Search


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MMsINC code: MMs02208678

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

Oc1cc2c(N=C(NC2=O)c2ccccc2)cc1

InChI:

InChI=1/C14H10N2O2/c17-10-6-7-12-11(8-10)14(18)16-13(15-12)9-4-2-1-3-5-9/h1-8,17H,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8031 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.5974	SlogP: 2.2139	Reactive groups: 0

Topological Properties
Globularity: 0.00201122	Sterimol/B1: 2.097	Sterimol/B2: 2.24322	Sterimol/B3: 3.6707
Sterimol/B4: 5.25088	Sterimol/L: 14.7572

Surface and Volume Properties
Accessible surface: 440.731	Positive charged surface: 237.274	Negative charged surface: 203.456	Volume: 220
Hydrophobic surface: 317.202	Hydrophilic surface: 123.529

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: no related molecules available.