MMsINC Database Search


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MMsINC code: MMs02553554

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1ccc(cc1)\C=C\c1ccncc1

InChI:

InChI=1/C13H11NO/c15-13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12/h1-10,15H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1946 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.63897	SlogP: 2.9576	Reactive groups: 0

Topological Properties
Globularity: 0.00214701	Sterimol/B1: 2.13837	Sterimol/B2: 2.20779	Sterimol/B3: 2.50091
Sterimol/B4: 5.15243	Sterimol/L: 14.1728

Surface and Volume Properties
Accessible surface: 420.063	Positive charged surface: 257.456	Negative charged surface: 162.607	Volume: 202.5
Hydrophobic surface: 352.3	Hydrophilic surface: 67.763

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.