MMsINC Database Search


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MMsINC code: MMs01564704

Type: Ionized
Formula: C₁₄H₂₁N₄O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H20N4O4/c19-14(15-6-1-7-17-8-10-22-11-9-17)16-12-2-4-13(5-3-12)18(20)21/h2-5H,1,6-11H2,(H2,15,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0334 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -2.58517	SlogP: 0.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0335013	Sterimol/B1: 2.59565	Sterimol/B2: 3.75087	Sterimol/B3: 4.14638
Sterimol/B4: 5.25286	Sterimol/L: 19.1703

Surface and Volume Properties
Accessible surface: 567.398	Positive charged surface: 387.729	Negative charged surface: 179.668	Volume: 290.5
Hydrophobic surface: 383.193	Hydrophilic surface: 184.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01564703
ENAMINE-ZINC04923442