MMsINC Database Search


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MMsINC code: MMs02082416

Type: Ionized
Formula: C₁₂H₁₇N₄O₄+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C12H16N4O4/c1-15(2)8-7-13-11(17)12(18)14-9-3-5-10(6-4-9)16(19)20/h3-6H,7-8H2,1-2H3,(H,13,17)(H,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1191 kcal/mol

Physical Properties
Molecular Weight: 281.292 g/mol	logS: -2.42327	SlogP: -1.206	Reactive groups: 0

Topological Properties
Globularity: 0.033381	Sterimol/B1: 2.20784	Sterimol/B2: 3.60289	Sterimol/B3: 3.88757
Sterimol/B4: 4.81498	Sterimol/L: 18.1914

Surface and Volume Properties
Accessible surface: 536.168	Positive charged surface: 345.737	Negative charged surface: 190.431	Volume: 261.5
Hydrophobic surface: 299.129	Hydrophilic surface: 237.039

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

search links for this molecule:

Parent related molecule:

MMs02082415
IFLAB-ZINC05250767