MMsINC Database Search


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MMsINC code: MMs00264563

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H15N3O3/c1-22-12-13(15-9-5-6-10-17(15)22)11-16-18(24)21-20(26)23(19(16)25)14-7-3-2-4-8-14/h2-12H,1H3,(H,21,24,26)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8484 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -4.71288	SlogP: 3.2039	Reactive groups: 0

Topological Properties
Globularity: 0.145798	Sterimol/B1: 2.23688	Sterimol/B2: 2.47835	Sterimol/B3: 6.14834
Sterimol/B4: 8.70704	Sterimol/L: 14.2316

Surface and Volume Properties
Accessible surface: 578.93	Positive charged surface: 332.821	Negative charged surface: 241.26	Volume: 315.25
Hydrophobic surface: 449.184	Hydrophilic surface: 129.746

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.