MMsINC Database Search


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MMsINC code: MMs02278876

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(C)C1=NCc2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C15H13NO/c1-17-15-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-16-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3462 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.41016	SlogP: 3.5266	Reactive groups: 0

Topological Properties
Globularity: 0.138996	Sterimol/B1: 1.969	Sterimol/B2: 2.14432	Sterimol/B3: 4.58929
Sterimol/B4: 8.75169	Sterimol/L: 11.1644

Surface and Volume Properties
Accessible surface: 436.455	Positive charged surface: 286.859	Negative charged surface: 144.629	Volume: 225.25
Hydrophobic surface: 411.16	Hydrophilic surface: 25.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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.