MMsINC Database Search


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MMsINC code: MMs00219016

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O(CC(O)Cn1c2c(nc1N)N(C)C(=O)N(C)C2=O)c1ccccc1C

InChI:

InChI=1/C17H21N5O4/c1-10-6-4-5-7-12(10)26-9-11(23)8-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h4-7,11,23H,8-9H2,1-3H3,(H2,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9536 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.8136	SlogP: 1.12182	Reactive groups: 0

Topological Properties
Globularity: 0.090514	Sterimol/B1: 2.12138	Sterimol/B2: 4.78476	Sterimol/B3: 6.23463
Sterimol/B4: 6.62396	Sterimol/L: 17.7449

Surface and Volume Properties
Accessible surface: 609.915	Positive charged surface: 438.656	Negative charged surface: 171.259	Volume: 329
Hydrophobic surface: 433.531	Hydrophilic surface: 176.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.