MMsINC Database Search


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MMsINC code: MMs02914848

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1cc(ccc1)\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2275 kcal/mol

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

Topological Properties
Globularity: 0.0471411	Sterimol/B1: 3.34445	Sterimol/B2: 3.43929	Sterimol/B3: 4.0631
Sterimol/B4: 5.30276	Sterimol/L: 16.5463

Surface and Volume Properties
Accessible surface: 538.258	Positive charged surface: 292.098	Negative charged surface: 246.159	Volume: 272.625
Hydrophobic surface: 386.265	Hydrophilic surface: 151.993

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.