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MMsINC code: MMs01004595

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccc(NC(=O)C)cc1)n[nH]c2-c1ccccc1

InChI:

InChI=1/C21H16N4O3/c1-12(26)22-15-9-7-13(8-10-15)17-11-16(21(27)28)18-19(24-25-20(18)23-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,22,26)(H,27,28)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.002 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -6.61573	SlogP: 3.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0222577	Sterimol/B1: 3.23567	Sterimol/B2: 3.73728	Sterimol/B3: 4.1188
Sterimol/B4: 5.91053	Sterimol/L: 19.6834

Surface and Volume Properties
Accessible surface: 611.055	Positive charged surface: 355.12	Negative charged surface: 246.859	Volume: 339.375
Hydrophobic surface: 407.372	Hydrophilic surface: 203.683

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01004596
CHEMDIV-ZINC06733075