MMsINC Database Search


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MMsINC code: MMs02792194

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O(C)c1ccc(cc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C14H11NO/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3573 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -4.21257	SlogP: 3.23388	Reactive groups: 0

Topological Properties
Globularity: 0.00538379	Sterimol/B1: 2.37456	Sterimol/B2: 2.37554	Sterimol/B3: 4.5759
Sterimol/B4: 4.78016	Sterimol/L: 14.2152

Surface and Volume Properties
Accessible surface: 439.357	Positive charged surface: 236.602	Negative charged surface: 191.684	Volume: 217.875
Hydrophobic surface: 349.242	Hydrophilic surface: 90.115

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.