MMsINC Database Search


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MMsINC code: MMs02082415

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8887 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -2.44766	SlogP: 0.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0189425	Sterimol/B1: 2.67014	Sterimol/B2: 2.93159	Sterimol/B3: 3.23929
Sterimol/B4: 5.12469	Sterimol/L: 18.6092

Surface and Volume Properties
Accessible surface: 520.7	Positive charged surface: 332.983	Negative charged surface: 187.717	Volume: 253.25
Hydrophobic surface: 337.858	Hydrophilic surface: 182.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02082416
IFLAB-ZINC05250767