MMsINC Database Search


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MMsINC code: MMs02394112

Type: Ionized
Formula: C₁₆H₂₁N₄O₆+

SMILES:

O1C(CN(\N=C(\C=C\c2oc([N+](=O)[O-])cc2)/C)C1=O)C[NH+]1CCOCC1

InChI:

InChI=1/C16H20N4O6/c1-12(2-3-13-4-5-15(25-13)20(22)23)17-19-11-14(26-16(19)21)10-18-6-8-24-9-7-18/h2-5,14H,6-11H2,1H3/p+1/b3-2+,17-12-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.125 kcal/mol

Physical Properties
Molecular Weight: 365.366 g/mol	logS: -3.71994	SlogP: 0.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0506131	Sterimol/B1: 2.45653	Sterimol/B2: 2.88271	Sterimol/B3: 4.23972
Sterimol/B4: 10.487	Sterimol/L: 15.7956

Surface and Volume Properties
Accessible surface: 615.005	Positive charged surface: 400.183	Negative charged surface: 214.822	Volume: 329.5
Hydrophobic surface: 418.348	Hydrophilic surface: 196.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02394111
NCID-ZINC04692625