MMsINC Database Search


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MMsINC code: MMs00485430

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CNC(=O)CN

InChI:

InChI=1/C10H12N4O4/c11-5-9(15)12-6-10(16)13-7-1-3-8(4-2-7)14(17)18/h1-4H,5-6,11H2,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8657 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -2.24113	SlogP: -0.3918	Reactive groups: 0

Topological Properties
Globularity: 0.0156381	Sterimol/B1: 2.39543	Sterimol/B2: 3.26073	Sterimol/B3: 3.27839
Sterimol/B4: 4.67283	Sterimol/L: 17.0721

Surface and Volume Properties
Accessible surface: 469.749	Positive charged surface: 271.89	Negative charged surface: 197.86	Volume: 216.625
Hydrophobic surface: 224.655	Hydrophilic surface: 245.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00485431
BACHEM-ZINC04899865