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MMsINC code: MMs03204757

Type: Ionized
Formula: C₁₅H₁₂N₅O₄-

SMILES:

O=C1N=CNc2n(cnc12)CCC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1673 kcal/mol

Physical Properties
Molecular Weight: 326.292 g/mol	logS: -3.15834	SlogP: 0.1358	Reactive groups: 0

Topological Properties
Globularity: 0.060819	Sterimol/B1: 2.45653	Sterimol/B2: 4.35268	Sterimol/B3: 4.66164
Sterimol/B4: 4.93232	Sterimol/L: 18.8759

Surface and Volume Properties
Accessible surface: 555.991	Positive charged surface: 308.739	Negative charged surface: 247.253	Volume: 282.5
Hydrophobic surface: 279.941	Hydrophilic surface: 276.05

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:

MMs03204756
PUBCHEM-ZINC05117168