MMsINC Database Search


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MMsINC code: MMs00121225

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

o1c2c(cc1C(=O)Nc1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7388 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.69498	SlogP: 3.0801	Reactive groups: 0

Topological Properties
Globularity: 0.00876448	Sterimol/B1: 2.45209	Sterimol/B2: 2.63702	Sterimol/B3: 3.52285
Sterimol/B4: 4.37426	Sterimol/L: 15.9839

Surface and Volume Properties
Accessible surface: 457.697	Positive charged surface: 280.416	Negative charged surface: 171.438	Volume: 224.125
Hydrophobic surface: 389.031	Hydrophilic surface: 68.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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.