MMsINC Database Search


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MMsINC code: MMs02672882

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C(=O)Nc1ccccc1)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C17H14N2O2/c1-12-10-11-13-6-5-9-15(16(13)18-12)21-17(20)19-14-7-3-2-4-8-14/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5092 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.29805	SlogP: 4.15412	Reactive groups: 0

Topological Properties
Globularity: 0.0865133	Sterimol/B1: 2.13732	Sterimol/B2: 3.42698	Sterimol/B3: 3.96957
Sterimol/B4: 8.85379	Sterimol/L: 14.3943

Surface and Volume Properties
Accessible surface: 523.496	Positive charged surface: 298.325	Negative charged surface: 220.129	Volume: 268.5
Hydrophobic surface: 466.108	Hydrophilic surface: 57.388

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.