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MMsINC code: MMs03203374

Type: Neutral
Formula: C₁₂H₁₇N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2NC(=NC(=O)c2nc1)N(C)C

InChI:

InChI=1/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.826 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -0.45368	SlogP: -1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.0531294	Sterimol/B1: 3.05589	Sterimol/B2: 3.50359	Sterimol/B3: 3.96661
Sterimol/B4: 5.91407	Sterimol/L: 15.0923

Surface and Volume Properties
Accessible surface: 523.271	Positive charged surface: 408.82	Negative charged surface: 114.45	Volume: 265.875
Hydrophobic surface: 287.803	Hydrophilic surface: 235.468

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03203375
PUBCHEM-ZINC05115341