MMsINC Database Search


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MMsINC code: MMs02236751

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccccc1NC(\C=C\c1ccccc1)C#N

InChI:

InChI=1/C16H14N2O/c17-12-14(11-10-13-6-2-1-3-7-13)18-15-8-4-5-9-16(15)19/h1-11,14,18-19H/b11-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6555 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.47048	SlogP: 3.40968	Reactive groups: 0

Topological Properties
Globularity: 0.0734688	Sterimol/B1: 2.59235	Sterimol/B2: 3.99889	Sterimol/B3: 4.26771
Sterimol/B4: 6.0781	Sterimol/L: 16.0196

Surface and Volume Properties
Accessible surface: 514.434	Positive charged surface: 267.401	Negative charged surface: 247.034	Volume: 255
Hydrophobic surface: 385.311	Hydrophilic surface: 129.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.