MMsINC Database Search


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MMsINC code: MMs00271502

Type: Ionized
Formula: C₁₅H₂₄N₅O₄+

SMILES:

O1CC[NH+](CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCOC

InChI:

InChI=1/C15H23N5O4/c1-17-13-12(14(21)18(2)15(17)22)20(6-7-23-3)11(16-13)10-19-4-8-24-9-5-19/h4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.598078 kcal/mol

Physical Properties
Molecular Weight: 338.388 g/mol	logS: -0.80133	SlogP: -0.8808	Reactive groups: 0

Topological Properties
Globularity: 0.136239	Sterimol/B1: 1.969	Sterimol/B2: 3.75027	Sterimol/B3: 4.14173
Sterimol/B4: 8.13511	Sterimol/L: 14.9578

Surface and Volume Properties
Accessible surface: 537.854	Positive charged surface: 473.008	Negative charged surface: 64.8455	Volume: 318.625
Hydrophobic surface: 429.496	Hydrophilic surface: 108.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00271501
ASINEX-ZINC02445496