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MMsINC code: MMs03180972

Type: Ionized
Formula: C₉H₁₃N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1cnc(C(=O)N)c1N

InChI:

InChI=1/C9H13N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-15H,1,10H2,(H2,11,17)/q-1/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4389 kcal/mol

Physical Properties
Molecular Weight: 257.226 g/mol	logS: 0.0436	SlogP: -2.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0593688	Sterimol/B1: 2.92828	Sterimol/B2: 2.98201	Sterimol/B3: 3.36258
Sterimol/B4: 6.13751	Sterimol/L: 13.1805

Surface and Volume Properties
Accessible surface: 430.789	Positive charged surface: 289.67	Negative charged surface: 141.119	Volume: 212.5
Hydrophobic surface: 162.45	Hydrophilic surface: 268.339

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs03180971
PUBCHEM-ZINC04877292