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MMsINC code: MMs01090561

Type: Ionized
Formula: C₁₀H₁₂N₅O₄-

SMILES:

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

InChI:

InChI=1/C10H12N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/q-1/t4-,6-,7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.295 kcal/mol

Physical Properties
Molecular Weight: 266.237 g/mol	logS: -1.0342	SlogP: -1.4463	Reactive groups: 0

Topological Properties
Globularity: 0.114502	Sterimol/B1: 2.32479	Sterimol/B2: 2.40447	Sterimol/B3: 5.40925
Sterimol/B4: 5.47895	Sterimol/L: 13.8558

Surface and Volume Properties
Accessible surface: 448.545	Positive charged surface: 316.465	Negative charged surface: 132.08	Volume: 221.125
Hydrophobic surface: 175.002	Hydrophilic surface: 273.543

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

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Parent related molecule:

MMs01090560
CHEMSTAR-ZINC04048240