MMsINC Database Search


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MMsINC code: MMs03923483

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1cc(ccc1)\C=C/C(=O)c1ccncc1

InChI:

InChI=1/C14H11NO2/c16-13-3-1-2-11(10-13)4-5-14(17)12-6-8-15-9-7-12/h1-10,16H/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3275 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.34342	SlogP: 2.6833	Reactive groups: 1

Topological Properties
Globularity: 0.0593902	Sterimol/B1: 2.097	Sterimol/B2: 2.83781	Sterimol/B3: 4.38753
Sterimol/B4: 5.75261	Sterimol/L: 13.7711

Surface and Volume Properties
Accessible surface: 438.438	Positive charged surface: 275.607	Negative charged surface: 162.831	Volume: 217.875
Hydrophobic surface: 357.768	Hydrophilic surface: 80.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.