MMsINC Database Search


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MMsINC code: MMs02939455

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

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

InChI:

InChI=1/C15H21N3O5/c1-10(2)6-7-16-13(15(20)21)9-14(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1259 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -3.58132	SlogP: 2.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0920989	Sterimol/B1: 4.12724	Sterimol/B2: 4.21076	Sterimol/B3: 4.24126
Sterimol/B4: 7.24884	Sterimol/L: 15.1315

Surface and Volume Properties
Accessible surface: 592.157	Positive charged surface: 347.757	Negative charged surface: 244.4	Volume: 300.125
Hydrophobic surface: 342.068	Hydrophilic surface: 250.089

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.