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PUBCHEM-ZINC06457505

MMsINC code: MMs03743755

Type: Ionized
Formula: C₂₄H₁₇N₄O₄-

SMILES:

Oc1[nH]c2c(cccc2C(=O)[O-])c1N=NC(=O)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C24H18N4O4/c29-20(26-27-22-16-8-5-9-17(24(31)32)21(16)25-23(22)30)12-13-28-18-10-3-1-6-14(18)15-7-2-4-11-19(15)28/h1-11,25,30H,12-13H2,(H,31,32)/p-1/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.263 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.424 g/mol	logS: -6.01704	SlogP: 4.3119	Reactive groups: 0

Topological Properties
Globularity: 0.0648986	Sterimol/B1: 2.94798	Sterimol/B2: 3.95486	Sterimol/B3: 5.07653
Sterimol/B4: 9.01605	Sterimol/L: 19.887

Surface and Volume Properties
Accessible surface: 688.864	Positive charged surface: 320.805	Negative charged surface: 351.3	Volume: 386.75
Hydrophobic surface: 512.567	Hydrophilic surface: 176.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Parent related molecule:

MMs03743754
PUBCHEM-ZINC06457505