MMsINC Database Search


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MMsINC code: MMs02397496

Type: Ionized
Formula: C₁₅H₂₃N₄O₅+

SMILES:

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

InChI:

InChI=1/C15H22N4O5/c1-3-7-17(8-4-2)10-13-11-18(15(20)24-13)16-9-12-5-6-14(23-12)19(21)22/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3/p+1/b16-9-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8389 kcal/mol

Physical Properties
Molecular Weight: 339.372 g/mol	logS: -3.67444	SlogP: 1.0474	Reactive groups: 0

Topological Properties
Globularity: 0.109274	Sterimol/B1: 2.86044	Sterimol/B2: 3.40067	Sterimol/B3: 4.30509
Sterimol/B4: 7.77262	Sterimol/L: 14.3508

Surface and Volume Properties
Accessible surface: 548.024	Positive charged surface: 371.978	Negative charged surface: 176.046	Volume: 316.5
Hydrophobic surface: 364.531	Hydrophilic surface: 183.493

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:

MMs02397495
NCID-ZINC04722218