MMsINC Database Search


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MMsINC code: MMs02791804

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(CC)c1ccc(cc1)-c1ccccc1C#N

InChI:

InChI=1/C15H13NO/c1-2-17-14-9-7-12(8-10-14)15-6-4-3-5-13(15)11-16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.61 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.53978	SlogP: 3.62398	Reactive groups: 0

Topological Properties
Globularity: 0.0369352	Sterimol/B1: 2.74682	Sterimol/B2: 3.2152	Sterimol/B3: 3.89955
Sterimol/B4: 4.92368	Sterimol/L: 15.2524

Surface and Volume Properties
Accessible surface: 460.978	Positive charged surface: 267.377	Negative charged surface: 189.836	Volume: 232.5
Hydrophobic surface: 369.837	Hydrophilic surface: 91.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.