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MMsINC code: MMs01011458

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O(CC)c1ccccc1-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C21H17N3O3/c1-2-27-17-11-7-6-10-14(17)16-12-15(21(25)26)18-19(23-24-20(18)22-16)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.947 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -6.78387	SlogP: 4.3888	Reactive groups: 0

Topological Properties
Globularity: 0.0243171	Sterimol/B1: 2.11234	Sterimol/B2: 2.84409	Sterimol/B3: 3.28078
Sterimol/B4: 8.91341	Sterimol/L: 16.7173

Surface and Volume Properties
Accessible surface: 591.391	Positive charged surface: 356.241	Negative charged surface: 224.595	Volume: 336.75
Hydrophobic surface: 423.607	Hydrophilic surface: 167.784

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01011459
CHEMDIV-ZINC06749006