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MMsINC code: MMs01551884

Type: Ionized
Formula: C₁₁H₁₄N₅O₅-

SMILES:

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

InChI:

InChI=1/C11H14N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)/q-1/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1662 kcal/mol

Physical Properties
Molecular Weight: 296.263 g/mol	logS: -0.63119	SlogP: -1.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0637961	Sterimol/B1: 3.31116	Sterimol/B2: 4.09274	Sterimol/B3: 4.11339
Sterimol/B4: 4.3599	Sterimol/L: 14.268

Surface and Volume Properties
Accessible surface: 478.1	Positive charged surface: 328.913	Negative charged surface: 149.187	Volume: 245.125
Hydrophobic surface: 230.105	Hydrophilic surface: 247.995

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:

MMs01551883
ENAMINE-ZINC04803299