MMsINC Database Search


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MMsINC code: MMs00192907

Type: Neutral
Formula: C₁₇H₁₇N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2667 kcal/mol

Physical Properties
Molecular Weight: 371.353 g/mol	logS: -3.06649	SlogP: 1.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0841476	Sterimol/B1: 2.30186	Sterimol/B2: 4.22097	Sterimol/B3: 5.71005
Sterimol/B4: 6.39733	Sterimol/L: 17.5763

Surface and Volume Properties
Accessible surface: 617.991	Positive charged surface: 460.005	Negative charged surface: 157.986	Volume: 326.75
Hydrophobic surface: 454.789	Hydrophilic surface: 163.202

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.