MMsINC Database Search


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MMsINC code: MMs02742224

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O1c2c(OC1)cc1c(c3c(nc1)cccc3)c2

InChI:

InChI=1/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4931 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -3.8064	SlogP: 3.1167	Reactive groups: 0

Topological Properties
Globularity: 0.00819752	Sterimol/B1: 2.27588	Sterimol/B2: 2.47415	Sterimol/B3: 2.72005
Sterimol/B4: 6.52979	Sterimol/L: 13.5981

Surface and Volume Properties
Accessible surface: 407.012	Positive charged surface: 241.169	Negative charged surface: 149.235	Volume: 207
Hydrophobic surface: 331.627	Hydrophilic surface: 75.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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.