MMsINC Database Search


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MMsINC code: MMs00020962

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(Nc1c-2c(Cc3c-2cccc3)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0385 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.49159	SlogP: 3.21617	Reactive groups: 0

Topological Properties
Globularity: 0.0197616	Sterimol/B1: 2.44417	Sterimol/B2: 2.45535	Sterimol/B3: 3.24104
Sterimol/B4: 7.45502	Sterimol/L: 12.1886

Surface and Volume Properties
Accessible surface: 433.822	Positive charged surface: 251.177	Negative charged surface: 171.91	Volume: 224
Hydrophobic surface: 394.854	Hydrophilic surface: 38.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.