MMsINC Database Search


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MMsINC code: MMs00737443

Type: Neutral
Formula: C₁₃H₁₆N₄O₆

SMILES:

O=C(NC(CC(C)C)C(=O)N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C13H16N4O6/c1-7(2)3-11(12(14)18)15-13(19)8-4-9(16(20)21)6-10(5-8)17(22)23/h4-7,11H,3H2,1-2H3,(H2,14,18)(H,15,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8649 kcal/mol

Physical Properties
Molecular Weight: 324.293 g/mol	logS: -4.94945	SlogP: 1.1328	Reactive groups: 0

Topological Properties
Globularity: 0.140128	Sterimol/B1: 2.32649	Sterimol/B2: 4.4983	Sterimol/B3: 4.98786
Sterimol/B4: 5.93027	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 543.876	Positive charged surface: 244.572	Negative charged surface: 299.304	Volume: 275.875
Hydrophobic surface: 213.823	Hydrophilic surface: 330.053

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

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.