MMsINC Database Search


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MMsINC code: MMs00292259

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O(CC)c1ccc(N\C(=N\C(=O)C)\Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C17H21N5O2/c1-5-24-15-8-6-14(7-9-15)21-17(20-13(4)23)22-16-18-11(2)10-12(3)19-16/h6-10H,5H2,1-4H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2542 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -4.25046	SlogP: 2.91864	Reactive groups: 0

Topological Properties
Globularity: 0.0241841	Sterimol/B1: 2.71132	Sterimol/B2: 3.0634	Sterimol/B3: 5.14842
Sterimol/B4: 7.19465	Sterimol/L: 16.7591

Surface and Volume Properties
Accessible surface: 612.003	Positive charged surface: 403.557	Negative charged surface: 208.446	Volume: 318.25
Hydrophobic surface: 498.992	Hydrophilic surface: 113.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.