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PUBCHEM-ZINC04661295

MMsINC code: MMs03149017

Type: Ionized
Formula: C₂₁H₁₇N₄O₃-

SMILES:

O=C/1c2c(n(nc2C)-c2ncccc2)CC\C\1=C\Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H18N4O3/c1-13-19-17(25(24-13)18-8-4-5-11-22-18)10-9-14(20(19)26)12-23-16-7-3-2-6-15(16)21(27)28/h2-8,11-12,23H,9-10H2,1H3,(H,27,28)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4428 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.392 g/mol	logS: -3.53173	SlogP: 2.06409	Reactive groups: 1

Topological Properties
Globularity: 0.0205782	Sterimol/B1: 1.969	Sterimol/B2: 3.18846	Sterimol/B3: 3.31423
Sterimol/B4: 9.32082	Sterimol/L: 18.9467

Surface and Volume Properties
Accessible surface: 626.96	Positive charged surface: 357.815	Negative charged surface: 269.145	Volume: 348.375
Hydrophobic surface: 491.299	Hydrophilic surface: 135.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03149015
PUBCHEM-ZINC04661295