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MMsINC code: MMs02415497

Type: Ionized
Formula: C₁₅H₁₉N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(OC3CCCC3)c2nc1

InChI:

InChI=1/C15H19N4O5/c20-5-9-11(21)12(22)15(24-9)19-7-18-10-13(19)16-6-17-14(10)23-8-3-1-2-4-8/h6-9,11-12,15,20-21H,1-5H2/q-1/t9-,11+,12+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4256 kcal/mol

Physical Properties
Molecular Weight: 335.34 g/mol	logS: -2.31962	SlogP: 0.2929	Reactive groups: 0

Topological Properties
Globularity: 0.0458119	Sterimol/B1: 2.097	Sterimol/B2: 2.45902	Sterimol/B3: 5.30859
Sterimol/B4: 6.25834	Sterimol/L: 17.05

Surface and Volume Properties
Accessible surface: 560.603	Positive charged surface: 411.816	Negative charged surface: 148.788	Volume: 297
Hydrophobic surface: 364.737	Hydrophilic surface: 195.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02415496
NCID-ZINC04901336