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CHEMSTAR-ZINC04044744

MMsINC code: MMs01089230

Type: Ionized
Formula: C₂₆H₂₁N₄O₅-

SMILES:

Oc1c2c(cccc2)c(N=Nc2cc(C(=O)[O-])c(O)cc2)cc1C(=O)Nc1ccccc1N(
C)C

InChI:

InChI=1/C26H22N4O5/c1-30(2)22-10-6-5-9-20(22)27-25(33)19-14-21(16-7-3-4-8-17(16)24(19)32)29-28-15-11-12-23(31)18(13-15)26(34)35/h3-14,31-32H,1-2H3,(H,27,33)(H,34,35)/p-1/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3103 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 469.477 g/mol	logS: -6.55891	SlogP: 4.3482	Reactive groups: 0

Topological Properties
Globularity: 0.0346887	Sterimol/B1: 2.36836	Sterimol/B2: 4.20332	Sterimol/B3: 4.49088
Sterimol/B4: 11.2187	Sterimol/L: 17.2986

Surface and Volume Properties
Accessible surface: 712.711	Positive charged surface: 389.472	Negative charged surface: 313.293	Volume: 430.75
Hydrophobic surface: 550.592	Hydrophilic surface: 162.119

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	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: 0

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Parent related molecule:

MMs01089229
CHEMSTAR-ZINC04044744