MMsINC Database Search


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MMsINC code: MMs01590773

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C18H12N2O/c19-12-14-6-4-13(5-7-14)8-10-16-11-9-15-2-1-3-17(21)18(15)20-16/h1-11,21H/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4863 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -4.3626	SlogP: 3.98248	Reactive groups: 0

Topological Properties
Globularity: 0.00118683	Sterimol/B1: 2.12842	Sterimol/B2: 2.19284	Sterimol/B3: 4.07465
Sterimol/B4: 4.96877	Sterimol/L: 18.2145

Surface and Volume Properties
Accessible surface: 528.023	Positive charged surface: 266.678	Negative charged surface: 255.809	Volume: 267.375
Hydrophobic surface: 384.413	Hydrophilic surface: 143.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.