MMsINC Database Search


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MMsINC code: MMs02342148

Type: Neutral
Formula: C₁₅H₁₇N₇O₂

SMILES:

O(C(=O)c1ccc(NCc2[nH]c3nc(nc(N)c3n2)N)cc1)CC

InChI:

InChI=1/C15H17N7O2/c1-2-24-14(23)8-3-5-9(6-4-8)18-7-10-19-11-12(16)21-15(17)22-13(11)20-10/h3-6,18H,2,7H2,1H3,(H5,16,17,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0039 kcal/mol

Physical Properties
Molecular Weight: 327.348 g/mol	logS: -3.93182	SlogP: 1.5725	Reactive groups: 0

Topological Properties
Globularity: 0.0431225	Sterimol/B1: 2.47168	Sterimol/B2: 3.11289	Sterimol/B3: 4.23628
Sterimol/B4: 4.87643	Sterimol/L: 20.8932

Surface and Volume Properties
Accessible surface: 606.178	Positive charged surface: 433.277	Negative charged surface: 172.901	Volume: 299.875
Hydrophobic surface: 293.455	Hydrophilic surface: 312.723

Pharmacophoric Properties
Hydrogen bond donors: 6	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.