MMsINC Database Search


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MMsINC code: MMs02677133

Type: Neutral
Formula: C₁₅H₁₀N₂O₂

SMILES:

o1c(ccc1C=C(C#N)C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C15H10N2O2/c1-18-13-4-2-12(3-5-13)15-7-6-14(19-15)8-11(9-16)10-17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1834 kcal/mol

Physical Properties
Molecular Weight: 250.257 g/mol	logS: -4.82572	SlogP: 3.38577	Reactive groups: 0

Topological Properties
Globularity: 0.00391628	Sterimol/B1: 2.37429	Sterimol/B2: 2.3761	Sterimol/B3: 4.35603
Sterimol/B4: 4.79056	Sterimol/L: 16.9968

Surface and Volume Properties
Accessible surface: 482.089	Positive charged surface: 273.144	Negative charged surface: 208.944	Volume: 242.75
Hydrophobic surface: 335.321	Hydrophilic surface: 146.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.