MMsINC Database Search


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MMsINC code: MMs00290204

Type: Neutral
Formula: C₂₂H₁₆N₄O₃

SMILES:

o1c2c(nc1N\C(=N/C(=O)c1ccccc1)\NC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H16N4O3/c27-19(15-9-3-1-4-10-15)24-21(25-20(28)16-11-5-2-6-12-16)26-22-23-17-13-7-8-14-18(17)29-22/h1-14H,(H2,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7904 kcal/mol

Physical Properties
Molecular Weight: 384.395 g/mol	logS: -7.06513	SlogP: 3.8661	Reactive groups: 0

Topological Properties
Globularity: 0.00170134	Sterimol/B1: 2.27044	Sterimol/B2: 2.40942	Sterimol/B3: 5.80179
Sterimol/B4: 8.42404	Sterimol/L: 17.8046

Surface and Volume Properties
Accessible surface: 636.991	Positive charged surface: 337.818	Negative charged surface: 299.173	Volume: 355.25
Hydrophobic surface: 514.204	Hydrophilic surface: 122.787

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.