MMsINC Database Search


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MMsINC code: MMs00480353

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1cc(ccc1)C(Nc1ccccc1)C#N

InChI:

InChI=1/C14H12N2O/c15-10-14(11-5-4-8-13(17)9-11)16-12-6-2-1-3-7-12/h1-9,14,16-17H/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7801 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.96466	SlogP: 3.16448	Reactive groups: 0

Topological Properties
Globularity: 0.0834229	Sterimol/B1: 2.70749	Sterimol/B2: 3.5031	Sterimol/B3: 4.29518
Sterimol/B4: 5.7471	Sterimol/L: 13.9417

Surface and Volume Properties
Accessible surface: 457.856	Positive charged surface: 233.396	Negative charged surface: 224.46	Volume: 226
Hydrophobic surface: 335.234	Hydrophilic surface: 122.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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.