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MMsINC code: MMs03175356

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1OC

InChI:

InChI=1/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5618 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -1.6148	SlogP: -1.8759	Reactive groups: 0

Topological Properties
Globularity: 0.128544	Sterimol/B1: 2.09485	Sterimol/B2: 4.05161	Sterimol/B3: 4.3262
Sterimol/B4: 8.15287	Sterimol/L: 13.7769

Surface and Volume Properties
Accessible surface: 497.72	Positive charged surface: 417.67	Negative charged surface: 80.0506	Volume: 248.25
Hydrophobic surface: 213.914	Hydrophilic surface: 283.806

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: no related molecules available.