MMsINC Database Search


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MMsINC code: MMs02337346

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1C)cc(cc2)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9015 kcal/mol

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

Topological Properties
Globularity: 0.102021	Sterimol/B1: 2.84484	Sterimol/B2: 3.40708	Sterimol/B3: 4.46536
Sterimol/B4: 5.39262	Sterimol/L: 13.9872

Surface and Volume Properties
Accessible surface: 457.391	Positive charged surface: 268.944	Negative charged surface: 188.447	Volume: 229
Hydrophobic surface: 405.711	Hydrophilic surface: 51.68

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.