MMsINC Database Search


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MMsINC code: MMs00057871

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O1C(C1C#N)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H11NO/c16-11-14-15(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8724 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -3.79519	SlogP: 3.16408	Reactive groups: 1

Topological Properties
Globularity: 0.124287	Sterimol/B1: 2.54546	Sterimol/B2: 3.75375	Sterimol/B3: 4.44377
Sterimol/B4: 6.06241	Sterimol/L: 12.0011

Surface and Volume Properties
Accessible surface: 429.727	Positive charged surface: 206.947	Negative charged surface: 222.78	Volume: 222.5
Hydrophobic surface: 344.088	Hydrophilic surface: 85.639

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.