MMsINC Database Search


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MMsINC code: MMs01782613

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O(C)c1cc2c(nc(nc2C)N\C(=N/C(=O)CC)\NC(=O)CC)cc1

InChI:

InChI=1/C17H21N5O3/c1-5-14(23)20-17(21-15(24)6-2)22-16-18-10(3)12-9-11(25-4)7-8-13(12)19-16/h7-9H,5-6H2,1-4H3,(H2,18,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7576 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -4.43089	SlogP: 2.17752	Reactive groups: 0

Topological Properties
Globularity: 0.0167262	Sterimol/B1: 2.47692	Sterimol/B2: 3.36365	Sterimol/B3: 3.91246
Sterimol/B4: 9.45449	Sterimol/L: 18.1667

Surface and Volume Properties
Accessible surface: 615.003	Positive charged surface: 434.024	Negative charged surface: 175.978	Volume: 324.25
Hydrophobic surface: 444.457	Hydrophilic surface: 170.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.