MMsINC Database Search


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MMsINC code: MMs01738523

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C(=O)c1c2[nH]cc(c2ccc1)CC#N)C

InChI:

InChI=1/C12H10N2O2/c1-16-12(15)10-4-2-3-9-8(5-6-13)7-14-11(9)10/h2-4,7,14H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1953 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.46891	SlogP: 2.02055	Reactive groups: 0

Topological Properties
Globularity: 0.0364529	Sterimol/B1: 2.56355	Sterimol/B2: 3.79776	Sterimol/B3: 3.86573
Sterimol/B4: 5.48302	Sterimol/L: 13.8705

Surface and Volume Properties
Accessible surface: 430.489	Positive charged surface: 270.206	Negative charged surface: 155.442	Volume: 205.625
Hydrophobic surface: 271.329	Hydrophilic surface: 159.16

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.