MMsINC Database Search


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MMsINC code: MMs00411422

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1cccc(\C=C\C=2NC(=O)c3c(N=2)cccc3)c1O

InChI:

InChI=1/C17H14N2O3/c1-22-14-8-4-5-11(16(14)20)9-10-15-18-13-7-3-2-6-12(13)17(21)19-15/h2-10,20H,1H3,(H,18,19,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4633 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.1536	SlogP: 2.8876	Reactive groups: 0

Topological Properties
Globularity: 0.00327781	Sterimol/B1: 2.36474	Sterimol/B2: 2.38528	Sterimol/B3: 3.3198
Sterimol/B4: 5.88372	Sterimol/L: 17.3434

Surface and Volume Properties
Accessible surface: 537.412	Positive charged surface: 330.611	Negative charged surface: 206.801	Volume: 276.125
Hydrophobic surface: 402.126	Hydrophilic surface: 135.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.