MMsINC Database Search


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MMsINC code: MMs00532337

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

OCCNC(=O)Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C18H16N4O2/c23-10-9-19-16(24)11-22-15-8-4-1-5-12(15)17-18(22)21-14-7-3-2-6-13(14)20-17/h1-8,23H,9-11H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7611 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.36312	SlogP: 2.1126	Reactive groups: 0

Topological Properties
Globularity: 0.0470486	Sterimol/B1: 2.47679	Sterimol/B2: 2.75522	Sterimol/B3: 3.60248
Sterimol/B4: 10.5219	Sterimol/L: 16.1023

Surface and Volume Properties
Accessible surface: 581.691	Positive charged surface: 370.645	Negative charged surface: 205.202	Volume: 299.875
Hydrophobic surface: 452.247	Hydrophilic surface: 129.444

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.