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NCID-ZINC01763930

MMsINC code: MMs02368743

Type: Neutral
Formula: C₁₈H₁₉N₉O₅

SMILES:

OC(=O)C(NC(=O)c1ncc(NCc2nc3c(nc(nc3N)N)nc2)cc1)CCC(O)=O

InChI:

InChI=1/C18H19N9O5/c19-14-13-15(27-18(20)26-14)23-7-9(24-13)6-21-8-1-2-10(22-5-8)16(30)25-11(17(31)32)3-4-12(28)29/h1-2,5,7,11,21H,3-4,6H2,(H,25,30)(H,28,29)(H,31,32)(H4,19,20,23,26,27)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0463 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.408 g/mol	logS: -2.01232	SlogP: -0.0945	Reactive groups: 0

Topological Properties
Globularity: 0.0368852	Sterimol/B1: 2.48012	Sterimol/B2: 2.69968	Sterimol/B3: 5.26594
Sterimol/B4: 8.05811	Sterimol/L: 21.4945

Surface and Volume Properties
Accessible surface: 718.439	Positive charged surface: 488.698	Negative charged surface: 229.741	Volume: 374.375
Hydrophobic surface: 243.159	Hydrophilic surface: 475.28

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	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

MMs02368744
NCID-ZINC01763930