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ACROSORGANICS-ZINC04261891

MMsINC code: MMs00016987

Type: Neutral
Formula: C₁₉H₁₉N₇O₆

SMILES:

O=C1NC(=Nc2nc(cnc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N

InChI:

InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)22-8-11(23-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,23,25,26,30)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7626 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.404 g/mol	logS: -2.02534	SlogP: 0.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0376457	Sterimol/B1: 2.34042	Sterimol/B2: 2.76515	Sterimol/B3: 5.39584
Sterimol/B4: 7.98393	Sterimol/L: 20.5823

Surface and Volume Properties
Accessible surface: 714.413	Positive charged surface: 443.819	Negative charged surface: 270.594	Volume: 374.25
Hydrophobic surface: 262.909	Hydrophilic surface: 451.504

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00016988
ACROSORGANICS-ZINC04261891