MMsINC Database Search


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MMsINC code: MMs01231270

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(c1cc(cc(c1)C)C)c1cc(C#N)c(cc1)C#N

InChI:

InChI=1/C16H12N2O/c1-11-5-12(2)7-16(6-11)19-15-4-3-13(9-17)14(8-15)10-18/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9866 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.81729	SlogP: 3.83911	Reactive groups: 0

Topological Properties
Globularity: 0.11895	Sterimol/B1: 1.97401	Sterimol/B2: 3.92186	Sterimol/B3: 5.05066
Sterimol/B4: 6.77982	Sterimol/L: 15.0308

Surface and Volume Properties
Accessible surface: 495.612	Positive charged surface: 265.003	Negative charged surface: 230.608	Volume: 250.75
Hydrophobic surface: 351.48	Hydrophilic surface: 144.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.