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MMsINC code: MMs02509397

Type: Ionized
Formula: C₁₁H₁₆N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc(nc1)C=1NCCCN=1

InChI:

InChI=1/C11H16N5O4/c17-4-6-7(18)8(19)11(20-6)16-5-14-10(15-16)9-12-2-1-3-13-9/h5-8,11,17-18H,1-4H2,(H,12,13)/q-1/t6-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3493 kcal/mol

Physical Properties
Molecular Weight: 282.28 g/mol	logS: 0.06317	SlogP: -1.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0716799	Sterimol/B1: 2.47239	Sterimol/B2: 3.71144	Sterimol/B3: 3.78422
Sterimol/B4: 5.97487	Sterimol/L: 15.2719

Surface and Volume Properties
Accessible surface: 491.87	Positive charged surface: 362.4	Negative charged surface: 129.471	Volume: 245.25
Hydrophobic surface: 279.626	Hydrophilic surface: 212.244

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02509396
NCID-ZINC05883175