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MMsINC code: MMs00846447

Type: Ionized
Formula: C₁₄H₂₀N₅O₅+

SMILES:

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

InChI:

InChI=1/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.32074 kcal/mol

Physical Properties
Molecular Weight: 338.344 g/mol	logS: -1.17285	SlogP: -1.6964	Reactive groups: 1

Topological Properties
Globularity: 0.156259	Sterimol/B1: 2.36503	Sterimol/B2: 3.91562	Sterimol/B3: 4.14331
Sterimol/B4: 11.0449	Sterimol/L: 13.5161

Surface and Volume Properties
Accessible surface: 554.78	Positive charged surface: 456.345	Negative charged surface: 98.4357	Volume: 300.75
Hydrophobic surface: 372.573	Hydrophilic surface: 182.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00846446
CHEMDIV-ZINC00253074