MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00731577

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O

InChI:

InChI=1/C21H17N3O5/c25-20-15-8-6-12(10-16(15)21(26)23(20)13-4-2-1-3-5-13)19-22-17-9-7-14(24(27)28)11-18(17)29-19/h6-11,13H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8791 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -7.51177	SlogP: 4.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0227829	Sterimol/B1: 2.82765	Sterimol/B2: 3.62268	Sterimol/B3: 3.62577
Sterimol/B4: 6.26694	Sterimol/L: 21.43

Surface and Volume Properties
Accessible surface: 626.494	Positive charged surface: 344.338	Negative charged surface: 282.156	Volume: 345.375
Hydrophobic surface: 439.899	Hydrophilic surface: 186.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.