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MMsINC code: MMs02397482

Type: Ionized
Formula: C₁₃H₁₉N₄O₅+

SMILES:

O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)C[NH+](CC)CC

InChI:

InChI=1/C13H18N4O5/c1-3-15(4-2)8-11-9-16(13(18)22-11)14-7-10-5-6-12(21-10)17(19)20/h5-7,11H,3-4,8-9H2,1-2H3/p+1/b14-7-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5654 kcal/mol

Physical Properties
Molecular Weight: 311.318 g/mol	logS: -3.2709	SlogP: 0.2672	Reactive groups: 0

Topological Properties
Globularity: 0.102509	Sterimol/B1: 3.46343	Sterimol/B2: 3.62317	Sterimol/B3: 4.32023
Sterimol/B4: 6.58208	Sterimol/L: 13.31

Surface and Volume Properties
Accessible surface: 495.067	Positive charged surface: 325.573	Negative charged surface: 169.494	Volume: 281.25
Hydrophobic surface: 305.361	Hydrophilic surface: 189.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02397481
NCID-ZINC04722209