MMsINC Database Search


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MMsINC code: MMs02305840

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

Oc1ccc(\N=C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C15H13NO/c17-15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-12,17H/b7-4+,16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.029 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.45349	SlogP: 3.8079	Reactive groups: 0

Topological Properties
Globularity: 0.0153067	Sterimol/B1: 2.59744	Sterimol/B2: 2.81165	Sterimol/B3: 3.41406
Sterimol/B4: 4.08216	Sterimol/L: 17.0335

Surface and Volume Properties
Accessible surface: 487.405	Positive charged surface: 265.432	Negative charged surface: 221.973	Volume: 234
Hydrophobic surface: 412.087	Hydrophilic surface: 75.318

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.