MMsINC Database Search


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MMsINC code: MMs02873786

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H14N2O2/c1-12-6-5-9-14(10-12)19-17(21)15(16(20)18-19)11-13-7-3-2-4-8-13/h2-11H,1H3,(H,18,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5035 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.67154	SlogP: 2.45642	Reactive groups: 0

Topological Properties
Globularity: 0.01805	Sterimol/B1: 2.38272	Sterimol/B2: 2.54231	Sterimol/B3: 3.14114
Sterimol/B4: 5.99802	Sterimol/L: 16.3279

Surface and Volume Properties
Accessible surface: 503.38	Positive charged surface: 275.444	Negative charged surface: 227.936	Volume: 267.5
Hydrophobic surface: 417.854	Hydrophilic surface: 85.526

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.