MMsINC Database Search


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MMsINC code: MMs02848680

Type: Neutral
Formula: C₁₁H₁₆N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CNCC(C)C

InChI:

InChI=1/C11H16N4O4/c1-8(2)5-12-7-10(16)14-13-6-9-3-4-11(19-9)15(17)18/h3-4,6,8,12H,5,7H2,1-2H3,(H,14,16)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2263 kcal/mol

Physical Properties
Molecular Weight: 268.273 g/mol	logS: -3.121	SlogP: 0.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0173486	Sterimol/B1: 2.33401	Sterimol/B2: 3.67206	Sterimol/B3: 3.72267
Sterimol/B4: 5.18646	Sterimol/L: 18.4438

Surface and Volume Properties
Accessible surface: 536.522	Positive charged surface: 324.322	Negative charged surface: 212.2	Volume: 247
Hydrophobic surface: 282.616	Hydrophilic surface: 253.906

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: no related molecules available.