MMsINC Database Search


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MMsINC code: MMs03470003

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16N4O2/c26-19-12-6-1-7-14(19)13-22-25-21(27)16-9-3-2-8-15(16)20-23-17-10-4-5-11-18(17)24-20/h1-13,26H,(H,23,24)(H,25,27)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.63 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -6.28156	SlogP: 3.6994	Reactive groups: 0

Topological Properties
Globularity: 0.0358522	Sterimol/B1: 2.42166	Sterimol/B2: 4.28162	Sterimol/B3: 6.76942
Sterimol/B4: 6.94596	Sterimol/L: 15.8155

Surface and Volume Properties
Accessible surface: 610.249	Positive charged surface: 364.181	Negative charged surface: 246.068	Volume: 337.25
Hydrophobic surface: 497.957	Hydrophilic surface: 112.292

Pharmacophoric Properties
Hydrogen bond donors: 4	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.