MMsINC Database Search


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MMsINC code: MMs02683658

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1nc2c(c3c1cccc3)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.714 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.12042	SlogP: 3.8008	Reactive groups: 0

Topological Properties
Globularity: 0.030702	Sterimol/B1: 2.49083	Sterimol/B2: 3.27838	Sterimol/B3: 3.38512
Sterimol/B4: 7.43097	Sterimol/L: 12.9436

Surface and Volume Properties
Accessible surface: 438.74	Positive charged surface: 274.808	Negative charged surface: 149.833	Volume: 226.625
Hydrophobic surface: 406.888	Hydrophilic surface: 31.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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.