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MMsINC code: MMs02865506

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1968 kcal/mol

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

Topological Properties
Globularity: 0.116221	Sterimol/B1: 2.49184	Sterimol/B2: 4.18995	Sterimol/B3: 4.23552
Sterimol/B4: 5.86457	Sterimol/L: 13.692

Surface and Volume Properties
Accessible surface: 439.232	Positive charged surface: 306.733	Negative charged surface: 132.5	Volume: 221.625
Hydrophobic surface: 169.4	Hydrophilic surface: 269.832

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:

MMs02865505
PUBCHEM-ZINC02047673