MMsINC Database Search


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MMsINC code: MMs01415632

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

OC(=O)\C=C\c1c2c(n(c1)CCC#N)cccc2

InChI:

InChI=1/C14H12N2O2/c15-8-3-9-16-10-11(6-7-14(17)18)12-4-1-2-5-13(12)16/h1-2,4-7,10H,3,9H2,(H,17,18)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5397 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.3033	SlogP: 2.91918	Reactive groups: 0

Topological Properties
Globularity: 0.0326793	Sterimol/B1: 2.552	Sterimol/B2: 2.66899	Sterimol/B3: 2.85967
Sterimol/B4: 9.22476	Sterimol/L: 14.1686

Surface and Volume Properties
Accessible surface: 474.308	Positive charged surface: 247.885	Negative charged surface: 220.579	Volume: 234.375
Hydrophobic surface: 279.19	Hydrophilic surface: 195.118

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

MMs01415633
ENAMINE-ZINC03394177