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MMsINC code: MMs03470077

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16N4O2/c26-15-11-9-14(10-12-15)13-22-25-21(27)17-6-2-1-5-16(17)20-23-18-7-3-4-8-19(18)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)=103.253 kcal/mol

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

Topological Properties
Globularity: 0.0542823	Sterimol/B1: 3.57123	Sterimol/B2: 3.61293	Sterimol/B3: 4.01589
Sterimol/B4: 9.80399	Sterimol/L: 16.932

Surface and Volume Properties
Accessible surface: 612.755	Positive charged surface: 341.356	Negative charged surface: 271.399	Volume: 337.375
Hydrophobic surface: 476.524	Hydrophilic surface: 136.231

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.