MMsINC Database Search


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MMsINC code: MMs03822608

Type: Neutral
Formula: C₁₃H₁₉N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)C1C(C)(C)C(CO)C1CO)N

InChI:

InChI=1/C13H19N5O3/c1-13(2)7(4-20)6(3-19)9(13)18-5-15-8-10(18)16-12(14)17-11(8)21/h5-7,9,19-20H,3-4H2,1-2H3,(H3,14,16,17,21)/t6-,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6761 kcal/mol

Physical Properties
Molecular Weight: 293.327 g/mol	logS: -1.6028	SlogP: -0.5339	Reactive groups: 0

Topological Properties
Globularity: 0.159632	Sterimol/B1: 2.0625	Sterimol/B2: 2.93405	Sterimol/B3: 4.97533
Sterimol/B4: 6.56024	Sterimol/L: 13.8913

Surface and Volume Properties
Accessible surface: 492.994	Positive charged surface: 327.087	Negative charged surface: 139.103	Volume: 264.75
Hydrophobic surface: 183.842	Hydrophilic surface: 309.152

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.