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MMsINC code: MMs02317834

Type: Ionized
Formula: C₁₄H₁₉N₄O₅+

SMILES:

O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)C[NH+]1CCCCC1

InChI:

InChI=1/C14H18N4O5/c19-14-17(15-8-11-4-5-13(22-11)18(20)21)10-12(23-14)9-16-6-2-1-3-7-16/h4-5,8,12H,1-3,6-7,9-10H2/p+1/b15-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6899 kcal/mol

Physical Properties
Molecular Weight: 323.329 g/mol	logS: -3.37063	SlogP: 0.4113	Reactive groups: 0

Topological Properties
Globularity: 0.0475402	Sterimol/B1: 2.76853	Sterimol/B2: 2.95608	Sterimol/B3: 4.89632
Sterimol/B4: 5.90272	Sterimol/L: 18.0007

Surface and Volume Properties
Accessible surface: 574.726	Positive charged surface: 363.506	Negative charged surface: 211.219	Volume: 290.25
Hydrophobic surface: 360.97	Hydrophilic surface: 213.756

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

search links for this molecule:

Parent related molecule:

MMs02317833
NCID-ZINC01684398