MMsINC Database Search


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MMsINC code: MMs02258188

Type: Neutral
Formula: C₁₃H₁₇N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2nc(nc(N)c2)N)cc1OC

InChI:

InChI=1/C13H17N5O3/c1-19-8-4-7(5-9(20-2)12(8)21-3)16-11-6-10(14)17-13(15)18-11/h4-6H,1-3H3,(H5,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6516 kcal/mol

Physical Properties
Molecular Weight: 291.311 g/mol	logS: -2.72522	SlogP: 1.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0644495	Sterimol/B1: 1.969	Sterimol/B2: 2.82651	Sterimol/B3: 3.75058
Sterimol/B4: 8.91805	Sterimol/L: 15.0238

Surface and Volume Properties
Accessible surface: 526.642	Positive charged surface: 436.86	Negative charged surface: 89.7824	Volume: 268.375
Hydrophobic surface: 314.148	Hydrophilic surface: 212.494

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

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.