MMsINC Database Search


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MMsINC code: MMs01671425

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O(C(=O)c1[nH]ccc1)Cc1ccc(cc1)C#N

InChI:

InChI=1/C13H10N2O2/c14-8-10-3-5-11(6-4-10)9-17-13(16)12-2-1-7-15-12/h1-7,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1943 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -2.48158	SlogP: 2.50978	Reactive groups: 0

Topological Properties
Globularity: 0.0744802	Sterimol/B1: 3.57139	Sterimol/B2: 3.62939	Sterimol/B3: 3.62984
Sterimol/B4: 4.6696	Sterimol/L: 16.0533

Surface and Volume Properties
Accessible surface: 464.401	Positive charged surface: 243.053	Negative charged surface: 221.348	Volume: 218.5
Hydrophobic surface: 283.913	Hydrophilic surface: 180.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.