MMsINC Database Search


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MMsINC code: MMs03304698

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)(C)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O4/c1-11(2-17)7(19)6(18)10(20-11)16-4-15-5-8(12)13-3-14-9(5)16/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t6-,7-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.781 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.28989	SlogP: -1.4944	Reactive groups: 0

Topological Properties
Globularity: 0.183999	Sterimol/B1: 2.43026	Sterimol/B2: 3.39743	Sterimol/B3: 5.36789
Sterimol/B4: 5.72622	Sterimol/L: 12.5485

Surface and Volume Properties
Accessible surface: 461.014	Positive charged surface: 351.805	Negative charged surface: 109.209	Volume: 236.625
Hydrophobic surface: 153	Hydrophilic surface: 308.014

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

MMs03304699
PUBCHEM-ZINC05551134