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MMsINC code: MMs02391271

Type: Ionized
Formula: C₁₁H₁₄N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=CN(C)C(=N)c2nc1

InChI:

InChI=1/C11H14N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-18H,2H2,1H3/q-1/b12-9+/t5-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2112 kcal/mol

Physical Properties
Molecular Weight: 280.264 g/mol	logS: -0.78102	SlogP: -1.04113	Reactive groups: 0

Topological Properties
Globularity: 0.0884659	Sterimol/B1: 3.33498	Sterimol/B2: 3.45266	Sterimol/B3: 4.39959
Sterimol/B4: 4.60861	Sterimol/L: 14.3137

Surface and Volume Properties
Accessible surface: 474.091	Positive charged surface: 335.093	Negative charged surface: 138.998	Volume: 238.25
Hydrophobic surface: 254.355	Hydrophilic surface: 219.736

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:

MMs02391270
NCID-ZINC04557026