MMsINC Database Search


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MMsINC code: MMs01815190

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C1c2c(cccc2)C(N2CC2)=C1c1ccccc1

InChI:

InChI=1/C17H13NO/c19-17-14-9-5-4-8-13(14)16(18-10-11-18)15(17)12-6-2-1-3-7-12/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.156 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.20778	SlogP: 3.0668	Reactive groups: 1

Topological Properties
Globularity: 0.0758386	Sterimol/B1: 3.31943	Sterimol/B2: 3.32873	Sterimol/B3: 3.9776
Sterimol/B4: 5.9485	Sterimol/L: 13.9389

Surface and Volume Properties
Accessible surface: 474.041	Positive charged surface: 272.161	Negative charged surface: 201.88	Volume: 253.125
Hydrophobic surface: 433.394	Hydrophilic surface: 40.647

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.