MMsINC Database Search


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MMsINC code: MMs00203032

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

OC(=O)c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C16H14N2O2/c1-11-17-14-9-13(16(19)20)7-8-15(14)18(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7146 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.42818	SlogP: 3.35762	Reactive groups: 0

Topological Properties
Globularity: 0.0946652	Sterimol/B1: 2.51253	Sterimol/B2: 3.07449	Sterimol/B3: 3.85359
Sterimol/B4: 8.24846	Sterimol/L: 14.1797

Surface and Volume Properties
Accessible surface: 483.758	Positive charged surface: 269.47	Negative charged surface: 214.287	Volume: 256.375
Hydrophobic surface: 352.99	Hydrophilic surface: 130.768

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

MMs00203033
ASINEX-ZINC00873975