MMsINC Database Search


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MMsINC code: MMs00493847

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

InChI=1/C17H14N2O2/c18-11-15(10-13-6-8-16(20)9-7-13)17(21)19-12-14-4-2-1-3-5-14/h1-10,20H,12H2,(H,19,21)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8042 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.82974	SlogP: 2.88198	Reactive groups: 0

Topological Properties
Globularity: 0.0429769	Sterimol/B1: 2.89344	Sterimol/B2: 3.42272	Sterimol/B3: 4.02356
Sterimol/B4: 5.3701	Sterimol/L: 17.1428

Surface and Volume Properties
Accessible surface: 538.867	Positive charged surface: 294.06	Negative charged surface: 244.807	Volume: 273.125
Hydrophobic surface: 385.149	Hydrophilic surface: 153.718

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.