MMsINC Database Search


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

MMsINC code: MMs00761587

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1ncn(c1)-c1cc([N+](=O)[O-])ccc1NC

InChI:

InChI=1/C17H16N4O3/c1-18-15-8-5-13(21(22)23)9-17(15)20-10-16(19-11-20)12-3-6-14(24-2)7-4-12/h3-11,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.451 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.73922	SlogP: 3.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0426574	Sterimol/B1: 2.44854	Sterimol/B2: 2.50666	Sterimol/B3: 4.38227
Sterimol/B4: 8.82254	Sterimol/L: 16.9309

Surface and Volume Properties
Accessible surface: 578.004	Positive charged surface: 354.26	Negative charged surface: 223.744	Volume: 300.25
Hydrophobic surface: 452.199	Hydrophilic surface: 125.805

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