MMsINC Database Search


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MMsINC code: MMs02646750

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1Cc1ccccc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8451 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.12356	SlogP: 3.72699	Reactive groups: 0

Topological Properties
Globularity: 0.0985502	Sterimol/B1: 3.05545	Sterimol/B2: 3.09748	Sterimol/B3: 4.58279
Sterimol/B4: 5.30404	Sterimol/L: 14.1393

Surface and Volume Properties
Accessible surface: 465.144	Positive charged surface: 276.352	Negative charged surface: 188.791	Volume: 228.125
Hydrophobic surface: 428.433	Hydrophilic surface: 36.711

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.