MMsINC Database Search


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MMsINC code: MMs01224784

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(C)c1cc2nc(O)cc(c2cc1)-c1ccccc1

InChI:

InChI=1/C16H13NO2/c1-19-12-7-8-13-14(11-5-3-2-4-6-11)10-16(18)17-15(13)9-12/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2049 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.39949	SlogP: 3.616	Reactive groups: 0

Topological Properties
Globularity: 0.0514281	Sterimol/B1: 2.73264	Sterimol/B2: 2.99426	Sterimol/B3: 3.36648
Sterimol/B4: 7.93452	Sterimol/L: 13.7123

Surface and Volume Properties
Accessible surface: 475.969	Positive charged surface: 290.43	Negative charged surface: 176.05	Volume: 245.75
Hydrophobic surface: 377.169	Hydrophilic surface: 98.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.