MMsINC Database Search


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MMsINC code: MMs01871705

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1ccccc1\C=C\c1ncccc1

InChI:

InChI=1/C13H11NO/c15-13-7-2-1-5-11(13)8-9-12-6-3-4-10-14-12/h1-10,15H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1706 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.16499	SlogP: 2.9576	Reactive groups: 0

Topological Properties
Globularity: 0.00211473	Sterimol/B1: 2.12902	Sterimol/B2: 2.2031	Sterimol/B3: 2.51456
Sterimol/B4: 5.73148	Sterimol/L: 14.205

Surface and Volume Properties
Accessible surface: 423.701	Positive charged surface: 243.119	Negative charged surface: 180.582	Volume: 201.875
Hydrophobic surface: 365.541	Hydrophilic surface: 58.16

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.