MMsINC Database Search


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MMsINC code: MMs00632326

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC1(c2c(NC1=O)c(ccc2)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14N2O2/c1-10-5-4-7-12-15(10)19-16(20)17(12,21)13-9-18-14-8-3-2-6-11(13)14/h2-9,18,21H,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8665 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.7251	SlogP: 2.97582	Reactive groups: 0

Topological Properties
Globularity: 0.241	Sterimol/B1: 3.7656	Sterimol/B2: 4.18617	Sterimol/B3: 5.43288
Sterimol/B4: 6.0978	Sterimol/L: 12.6283

Surface and Volume Properties
Accessible surface: 483.722	Positive charged surface: 262.369	Negative charged surface: 219.102	Volume: 262.375
Hydrophobic surface: 347.164	Hydrophilic surface: 136.558

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.