MMsINC Database Search


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MMsINC code: MMs03494661

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O(C)c1c2c([nH]cc2CC#N)ccc1

InChI:

InChI=1/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.018 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.13756	SlogP: 2.24255	Reactive groups: 0

Topological Properties
Globularity: 0.0778081	Sterimol/B1: 2.31128	Sterimol/B2: 3.04951	Sterimol/B3: 4.074
Sterimol/B4: 6.97309	Sterimol/L: 9.7784

Surface and Volume Properties
Accessible surface: 392.462	Positive charged surface: 250.698	Negative charged surface: 136.068	Volume: 185.125
Hydrophobic surface: 262.366	Hydrophilic surface: 130.096

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.