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MMsINC code: MMs00524655

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.914 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.71106	SlogP: 3.99562	Reactive groups: 0

Topological Properties
Globularity: 0.0246067	Sterimol/B1: 2.209	Sterimol/B2: 4.01605	Sterimol/B3: 4.52139
Sterimol/B4: 7.27647	Sterimol/L: 17.7042

Surface and Volume Properties
Accessible surface: 619.336	Positive charged surface: 361.342	Negative charged surface: 257.993	Volume: 341.5
Hydrophobic surface: 430.412	Hydrophilic surface: 188.924

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00524656
CHEMBLOCK-ZINC01432796