MMsINC Database Search


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MMsINC code: MMs00855430

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC1(c2c(NC1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-10-15(11-6-2-4-8-13(11)18-10)17(21)12-7-3-5-9-14(12)19-16(17)20/h2-9,18,21H,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8558 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.87802	SlogP: 2.97582	Reactive groups: 0

Topological Properties
Globularity: 0.141435	Sterimol/B1: 2.30039	Sterimol/B2: 2.88114	Sterimol/B3: 4.85553
Sterimol/B4: 5.97285	Sterimol/L: 14.2025

Surface and Volume Properties
Accessible surface: 469.04	Positive charged surface: 269.805	Negative charged surface: 195.082	Volume: 261.125
Hydrophobic surface: 345.427	Hydrophilic surface: 123.613

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.