MMsINC Database Search


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MMsINC code: MMs00755674

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1NCCCCCC)C

InChI:

InChI=1/C13H19N3O4/c1-3-4-5-6-7-14-13-11(15(17)18)8-10(2)9-12(13)16(19)20/h8-9,14H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.67 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -5.31036	SlogP: 3.80362	Reactive groups: 0

Topological Properties
Globularity: 0.0490658	Sterimol/B1: 2.854	Sterimol/B2: 3.53243	Sterimol/B3: 5.32822
Sterimol/B4: 5.3641	Sterimol/L: 16.9839

Surface and Volume Properties
Accessible surface: 523.167	Positive charged surface: 301.961	Negative charged surface: 221.206	Volume: 264.375
Hydrophobic surface: 356.14	Hydrophilic surface: 167.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.