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MMsINC code: MMs03202073

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

O=C1NC(=Nc2[nH]c(nc12)CC(O)C(O)CO)N

InChI:

InChI=1/C9H13N5O4/c10-9-13-7-6(8(18)14-9)11-5(12-7)1-3(16)4(17)2-15/h3-4,15-17H,1-2H2,(H4,10,11,12,13,14,18)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6691 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.46629	SlogP: -2.64413	Reactive groups: 0

Topological Properties
Globularity: 0.0438136	Sterimol/B1: 2.52667	Sterimol/B2: 2.89905	Sterimol/B3: 4.05181
Sterimol/B4: 5.23811	Sterimol/L: 15.6199

Surface and Volume Properties
Accessible surface: 457.669	Positive charged surface: 314.804	Negative charged surface: 142.865	Volume: 212.5
Hydrophobic surface: 133.25	Hydrophilic surface: 324.419

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.