MMsINC Database Search


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MMsINC code: MMs02500269

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(\C=C/c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C13H11NO/c15-13(11-5-2-1-3-6-11)9-8-12-7-4-10-14-12/h1-10,14H/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5774 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.55965	SlogP: 2.9108	Reactive groups: 1

Topological Properties
Globularity: 0.0263889	Sterimol/B1: 2.60258	Sterimol/B2: 2.79051	Sterimol/B3: 3.53229
Sterimol/B4: 4.64254	Sterimol/L: 13.6517

Surface and Volume Properties
Accessible surface: 406.83	Positive charged surface: 216.655	Negative charged surface: 190.175	Volume: 201.25
Hydrophobic surface: 355.46	Hydrophilic surface: 51.37

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