MMsINC Database Search


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MMsINC code: MMs02688735

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(c1ccccc1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C17H13NO/c1-12-11-16(17(19)13-7-3-2-4-8-13)18-15-10-6-5-9-14(12)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3118 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.67307	SlogP: 3.77422	Reactive groups: 0

Topological Properties
Globularity: 0.00600422	Sterimol/B1: 2.2259	Sterimol/B2: 2.39625	Sterimol/B3: 2.5022
Sterimol/B4: 7.62654	Sterimol/L: 13.7681

Surface and Volume Properties
Accessible surface: 477.489	Positive charged surface: 245.959	Negative charged surface: 225.273	Volume: 247.875
Hydrophobic surface: 423.839	Hydrophilic surface: 53.65

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.