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MMsINC code: MMs02342931

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O1C(CO)C(O)CC1n1nnc2c1N=C(NC2=O)N

InChI:

InChI=1/C9H12N6O4/c10-9-11-7-6(8(18)12-9)13-14-15(7)5-1-3(17)4(2-16)19-5/h3-5,16-17H,1-2H2,(H3,10,11,12,18)/t3-,4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0582 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.42205	SlogP: -2.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0873737	Sterimol/B1: 2.64523	Sterimol/B2: 3.05541	Sterimol/B3: 4.63762
Sterimol/B4: 5.11209	Sterimol/L: 13.2787

Surface and Volume Properties
Accessible surface: 456.352	Positive charged surface: 304.802	Negative charged surface: 151.55	Volume: 216.5
Hydrophobic surface: 142.947	Hydrophilic surface: 313.405

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.