MMsINC Database Search


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MMsINC code: MMs02688740

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(N1c2c(C=CC1C#N)cccc2)\C=C\C

InChI:

InChI=1/C14H12N2O/c1-2-5-14(17)16-12(10-15)9-8-11-6-3-4-7-13(11)16/h2-9,12H,1H3/b5-2+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.389 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.3132	SlogP: 2.51468	Reactive groups: 0

Topological Properties
Globularity: 0.0592748	Sterimol/B1: 2.47722	Sterimol/B2: 3.56112	Sterimol/B3: 5.06084
Sterimol/B4: 6.72913	Sterimol/L: 12.0329

Surface and Volume Properties
Accessible surface: 436.038	Positive charged surface: 239.08	Negative charged surface: 196.959	Volume: 224
Hydrophobic surface: 317.689	Hydrophilic surface: 118.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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.