MMsINC Database Search


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MMsINC code: MMs02443037

Type: Neutral
Formula: C₁₃H₁₅N₅O₄

SMILES:

O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C=O

InChI:

InChI=1/C13H15N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h3-6,8-9,12H,1-2H3,(H2,14,15,16)/t6-,8-,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4686 kcal/mol

Physical Properties
Molecular Weight: 305.294 g/mol	logS: -2.74735	SlogP: 0.1204	Reactive groups: 1

Topological Properties
Globularity: 0.211636	Sterimol/B1: 2.05631	Sterimol/B2: 3.15672	Sterimol/B3: 5.70327
Sterimol/B4: 7.70032	Sterimol/L: 12.6447

Surface and Volume Properties
Accessible surface: 501.097	Positive charged surface: 355.29	Negative charged surface: 145.807	Volume: 263.375
Hydrophobic surface: 212.185	Hydrophilic surface: 288.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.