MMsINC Database Search


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MMsINC code: MMs00890644

Type: Neutral
Formula: C₂₀H₁₆N₄O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1n(c2N=C3N(C=CC=C3)C(=O)c2c1)C

InChI:

InChI=1/C20H16N4O4/c1-23-14(9-13-18(23)22-17-4-2-3-7-24(17)20(13)26)19(25)21-10-12-5-6-15-16(8-12)28-11-27-15/h2-9H,10-11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1416 kcal/mol

Physical Properties
Molecular Weight: 376.372 g/mol	logS: -3.68323	SlogP: 2.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0313462	Sterimol/B1: 1.969	Sterimol/B2: 3.11923	Sterimol/B3: 4.40907
Sterimol/B4: 8.23337	Sterimol/L: 19.533

Surface and Volume Properties
Accessible surface: 620.438	Positive charged surface: 381.413	Negative charged surface: 239.025	Volume: 334.75
Hydrophobic surface: 465.36	Hydrophilic surface: 155.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.