MMsINC Database Search


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

MMsINC code: MMs00466027

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O(C(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc
1)CC

InChI:

InChI=1/C18H17N3O7/c1-2-28-18(23)16(8-12-6-4-3-5-7-12)19-17(22)13-9-14(20(24)25)11-15(10-13)21(26)27/h3-7,9-11,16H,2,8H2,1H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.022 kcal/mol

Physical Properties
Molecular Weight: 387.348 g/mol	logS: -5.67622	SlogP: 2.40717	Reactive groups: 0

Topological Properties
Globularity: 0.146566	Sterimol/B1: 2.4262	Sterimol/B2: 4.88741	Sterimol/B3: 4.91679
Sterimol/B4: 9.84092	Sterimol/L: 15.9618

Surface and Volume Properties
Accessible surface: 637.053	Positive charged surface: 292.319	Negative charged surface: 344.734	Volume: 336.25
Hydrophobic surface: 395.387	Hydrophilic surface: 241.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.