MMsINC Database Search


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MMsINC code: MMs03333769

Type: Neutral
Formula: C₁₇H₂₀N₆O₃

SMILES:

O(CC)c1ccccc1\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C17H20N6O3/c1-5-26-12-9-7-6-8-11(12)10-18-20-16-19-14-13(21(16)2)15(24)23(4)17(25)22(14)3/h6-10H,5H2,1-4H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2336 kcal/mol

Physical Properties
Molecular Weight: 356.386 g/mol	logS: -3.28969	SlogP: 2.2658	Reactive groups: 0

Topological Properties
Globularity: 0.0104979	Sterimol/B1: 2.51513	Sterimol/B2: 2.51806	Sterimol/B3: 2.57442
Sterimol/B4: 8.32253	Sterimol/L: 17.2804

Surface and Volume Properties
Accessible surface: 585.32	Positive charged surface: 448.744	Negative charged surface: 136.577	Volume: 336.875
Hydrophobic surface: 437.786	Hydrophilic surface: 147.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.