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MMsINC code: MMs02464165

Type: Ionized
Formula: C₁₁H₁₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)C(=O)N

InChI:

InChI=1/C11H12N5O5/c12-9(20)5-6-10(14-2-13-5)16(3-15-6)11-8(19)7(18)4(1-17)21-11/h2-4,7-8,11,17-18H,1H2,(H2,12,20)/q-1/t4-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0567 kcal/mol

Physical Properties
Molecular Weight: 294.247 g/mol	logS: -1.4071	SlogP: -1.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0948709	Sterimol/B1: 2.83894	Sterimol/B2: 3.23953	Sterimol/B3: 4.61561
Sterimol/B4: 6.10537	Sterimol/L: 14.4643

Surface and Volume Properties
Accessible surface: 476.57	Positive charged surface: 322.142	Negative charged surface: 154.428	Volume: 238.75
Hydrophobic surface: 164.098	Hydrophilic surface: 312.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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:

MMs02464164
NCID-ZINC05462220