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PUBCHEM-ZINC06575926

MMsINC code: MMs03805361

Type: Ionized
Formula: C₂₁H₁₆N₃O₄-

SMILES:

o1c(nc(\C=N\C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])c1O)-c1ccccc1

InChI:

InChI=1/C21H17N3O4/c25-20(26)17(10-14-11-22-16-9-5-4-8-15(14)16)23-12-18-21(27)28-19(24-18)13-6-2-1-3-7-13/h1-9,11-12,17,22,27H,10H2,(H,25,26)/p-1/b23-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5529 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.376 g/mol	logS: -5.46374	SlogP: 2.30857	Reactive groups: 0

Topological Properties
Globularity: 0.0657898	Sterimol/B1: 3.36419	Sterimol/B2: 4.19057	Sterimol/B3: 4.4721
Sterimol/B4: 7.95444	Sterimol/L: 16.3275

Surface and Volume Properties
Accessible surface: 619.375	Positive charged surface: 337.019	Negative charged surface: 278.304	Volume: 346
Hydrophobic surface: 396.718	Hydrophilic surface: 222.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03805360
PUBCHEM-ZINC06575926