MMsINC Database Search


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MMsINC code: MMs00555931

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC(CC(C1)C)C

InChI:

InChI=1/C13H17N3O4/c1-9-5-10(2)8-14(7-9)12-4-3-11(15(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.263 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -4.05044	SlogP: 2.9853	Reactive groups: 0

Topological Properties
Globularity: 0.168835	Sterimol/B1: 2.39223	Sterimol/B2: 2.47964	Sterimol/B3: 5.29037
Sterimol/B4: 6.40417	Sterimol/L: 13.5573

Surface and Volume Properties
Accessible surface: 469.008	Positive charged surface: 256.192	Negative charged surface: 212.816	Volume: 251.125
Hydrophobic surface: 283.553	Hydrophilic surface: 185.455

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

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.