MMsINC Database Search


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MMsINC code: MMs02132389

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cc(cc2)C

InChI:

InChI=1/C15H13NO/c1-10-4-3-5-12(8-10)15-16-13-9-11(2)6-7-14(13)17-15/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.538 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.64839	SlogP: 4.11164	Reactive groups: 0

Topological Properties
Globularity: 0.00685364	Sterimol/B1: 2.51216	Sterimol/B2: 2.51481	Sterimol/B3: 2.86046
Sterimol/B4: 6.00108	Sterimol/L: 15.1514

Surface and Volume Properties
Accessible surface: 464.255	Positive charged surface: 269.825	Negative charged surface: 194.43	Volume: 228.75
Hydrophobic surface: 425.527	Hydrophilic surface: 38.728

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.