MMsINC Database Search


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MMsINC code: MMs00829551

Type: Neutral
Formula: C₁₇H₁₀N₂O₃

SMILES:

O1c2c(C=C(C=3NC(=O)c4c(N=3)cccc4)C1=O)cccc2

InChI:

InChI=1/C17H10N2O3/c20-16-11-6-2-3-7-13(11)18-15(19-16)12-9-10-5-1-4-8-14(10)22-17(12)21/h1-9H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8615 kcal/mol

Physical Properties
Molecular Weight: 290.278 g/mol	logS: -5.3815	SlogP: 2.4626	Reactive groups: 0

Topological Properties
Globularity: 0.00192552	Sterimol/B1: 2.14963	Sterimol/B2: 2.47324	Sterimol/B3: 2.73506
Sterimol/B4: 6.23739	Sterimol/L: 16.2464

Surface and Volume Properties
Accessible surface: 492.498	Positive charged surface: 255.187	Negative charged surface: 237.31	Volume: 260.375
Hydrophobic surface: 367.994	Hydrophilic surface: 124.504

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.