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PUBCHEM-ZINC03222234

MMsINC code: MMs03008439

Type: Ionized
Formula: C₂₅H₁₈N₅O₃-

SMILES:

O=C(NCc1ccccc1)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(=O)[O-])cccc3

InChI:

InChI=1/C25H19N5O3/c26-22-20(24(31)27-14-15-6-2-1-3-7-15)21-23(29-19-9-5-4-8-18(19)28-21)30(22)17-12-10-16(11-13-17)25(32)33/h1-13H,14,26H2,(H,27,31)(H,32,33)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.506 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 436.451 g/mol	logS: -6.54629	SlogP: 2.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0849167	Sterimol/B1: 2.3436	Sterimol/B2: 5.75284	Sterimol/B3: 6.43061
Sterimol/B4: 8.63732	Sterimol/L: 17.5006

Surface and Volume Properties
Accessible surface: 704.729	Positive charged surface: 370.029	Negative charged surface: 334.699	Volume: 402.125
Hydrophobic surface: 504.07	Hydrophilic surface: 200.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03008438
PUBCHEM-ZINC03222234