MMsINC Database Search


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MMsINC code: MMs03923487

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1cc(ccc1)\C=C/C(=O)c1cccnc1

InChI:

InChI=1/C14H11NO2/c16-13-5-1-3-11(9-13)6-7-14(17)12-4-2-8-15-10-12/h1-10,16H/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1191 kcal/mol

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

Topological Properties
Globularity: 0.0576726	Sterimol/B1: 2.097	Sterimol/B2: 2.48288	Sterimol/B3: 4.4047
Sterimol/B4: 5.81946	Sterimol/L: 14.443

Surface and Volume Properties
Accessible surface: 437.186	Positive charged surface: 271.437	Negative charged surface: 165.749	Volume: 217.5
Hydrophobic surface: 356.646	Hydrophilic surface: 80.54

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.