MMsINC Database Search


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MMsINC code: MMs03525172

Type: Neutral
Formula: C₁₁H₁₇N₅O₄

SMILES:

O1C(CO)C(O)CC1N1C=2N(C)C(=NC(=O)C=2NC1)N

InChI:

InChI=1/C11H17N5O4/c1-15-10-8(9(19)14-11(15)12)13-4-16(10)7-2-5(18)6(3-17)20-7/h5-7,13,17-18H,2-4H2,1H3,(H2,12,14,19)/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9355 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -0.4162	SlogP: -2.7269	Reactive groups: 0

Topological Properties
Globularity: 0.111289	Sterimol/B1: 2.31193	Sterimol/B2: 2.86559	Sterimol/B3: 4.44144
Sterimol/B4: 6.85046	Sterimol/L: 13.1269

Surface and Volume Properties
Accessible surface: 472.783	Positive charged surface: 364.225	Negative charged surface: 108.558	Volume: 245.375
Hydrophobic surface: 184.908	Hydrophilic surface: 287.875

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.