MMsINC Database Search


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MMsINC code: MMs01440593

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C20H15N3O4/c24-18(15-9-21-16-7-3-1-5-13(15)16)11-27-19(25)10-23-12-22-17-8-4-2-6-14(17)20(23)26/h1-9,12,21H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4159 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -4.77906	SlogP: 2.7096	Reactive groups: 1

Topological Properties
Globularity: 0.0347764	Sterimol/B1: 2.76497	Sterimol/B2: 3.60941	Sterimol/B3: 4.25511
Sterimol/B4: 5.64068	Sterimol/L: 20.8165

Surface and Volume Properties
Accessible surface: 616.466	Positive charged surface: 348.995	Negative charged surface: 261.628	Volume: 327.125
Hydrophobic surface: 430.166	Hydrophilic surface: 186.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.