MMsINC Database Search


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MMsINC code: MMs01391878

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

OC(=O)C(NCC(C)C)CC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H19N3O5/c1-9(2)8-15-12(14(19)20)7-13(18)16-10-4-3-5-11(6-10)17(21)22/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0066 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -2.75265	SlogP: 1.6222	Reactive groups: 0

Topological Properties
Globularity: 0.120304	Sterimol/B1: 2.50106	Sterimol/B2: 2.60362	Sterimol/B3: 5.77988
Sterimol/B4: 8.05843	Sterimol/L: 14.0677

Surface and Volume Properties
Accessible surface: 559.025	Positive charged surface: 324.719	Negative charged surface: 234.307	Volume: 281.25
Hydrophobic surface: 318.209	Hydrophilic surface: 240.816

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.