MMsINC Database Search


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MMsINC code: MMs01725766

Type: Neutral
Formula: C₁₈H₂₃N₅O₅

SMILES:

Oc1cc(cc(O)c1)C(O)CNCCCn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1481 kcal/mol

Physical Properties
Molecular Weight: 389.412 g/mol	logS: -1.4985	SlogP: 1.0113	Reactive groups: 0

Topological Properties
Globularity: 0.0279172	Sterimol/B1: 2.75806	Sterimol/B2: 4.22206	Sterimol/B3: 4.40592
Sterimol/B4: 5.97298	Sterimol/L: 20.0789

Surface and Volume Properties
Accessible surface: 667.705	Positive charged surface: 504.233	Negative charged surface: 163.473	Volume: 355.75
Hydrophobic surface: 419.171	Hydrophilic surface: 248.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01725767
FDA-ZINC02019839