MMsINC Database Search


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MMsINC code: MMs00874687

Type: Ionized
Formula: C₁₅H₂₂N₅O₅+

SMILES:

O1CC[NH+](CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(OC)=O

InChI:

InChI=1/C15H21N5O5/c1-17-13-12(14(22)18(2)15(17)23)20(9-11(21)24-3)10(16-13)8-19-4-6-25-7-5-19/h4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.78252 kcal/mol

Physical Properties
Molecular Weight: 352.371 g/mol	logS: -1.06686	SlogP: -1.3542	Reactive groups: 1

Topological Properties
Globularity: 0.125958	Sterimol/B1: 1.969	Sterimol/B2: 3.9096	Sterimol/B3: 3.91879
Sterimol/B4: 9.83749	Sterimol/L: 14.898

Surface and Volume Properties
Accessible surface: 568.826	Positive charged surface: 492.814	Negative charged surface: 76.0124	Volume: 318.75
Hydrophobic surface: 438.026	Hydrophilic surface: 130.8

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:

MMs00874686
CHEMDIV-ZINC02373804