MMsINC Database Search


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MMsINC code: MMs01322967

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H13NO2/c19-17(20-12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)18-16/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4641 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.27597	SlogP: 3.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0499915	Sterimol/B1: 3.48563	Sterimol/B2: 3.61719	Sterimol/B3: 3.61814
Sterimol/B4: 6.28649	Sterimol/L: 15.3832

Surface and Volume Properties
Accessible surface: 517.112	Positive charged surface: 279.075	Negative charged surface: 232.912	Volume: 259.375
Hydrophobic surface: 446.574	Hydrophilic surface: 70.538

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.