MMsINC Database Search


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MMsINC code: MMs02397502

Type: Ionized
Formula: C₁₃H₁₇N₄O₅+

SMILES:

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

InChI:

InChI=1/C13H16N4O5/c1-15(2)8-11-9-16(13(18)22-11)14-7-3-4-10-5-6-12(21-10)17(19)20/h3-7,11H,8-9H2,1-2H3/p+1/b4-3+,14-7-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2997 kcal/mol

Physical Properties
Molecular Weight: 309.302 g/mol	logS: -3.1223	SlogP: 0.1521	Reactive groups: 0

Topological Properties
Globularity: 0.0442275	Sterimol/B1: 3.09044	Sterimol/B2: 4.12681	Sterimol/B3: 5.07713
Sterimol/B4: 6.24958	Sterimol/L: 15.5095

Surface and Volume Properties
Accessible surface: 562.377	Positive charged surface: 362.833	Negative charged surface: 199.544	Volume: 279
Hydrophobic surface: 319.862	Hydrophilic surface: 242.515

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:

MMs02397501
NCID-ZINC04722222