MMsINC Database Search


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

MMsINC code: MMs00066393

Type: Neutral
Formula: C₁₆H₁₄N₆O₃

SMILES:

O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C16H14N6O3/c1-21-7-3-6-15(21)13-9-14(19-18-13)16(23)20-17-10-11-4-2-5-12(8-11)22(24)25/h2-10H,1H3,(H,18,19)(H,20,23)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3278 kcal/mol

Physical Properties
Molecular Weight: 338.327 g/mol	logS: -3.61855	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.00157855	Sterimol/B1: 2.10215	Sterimol/B2: 2.48616	Sterimol/B3: 2.5211
Sterimol/B4: 6.07633	Sterimol/L: 20.9185

Surface and Volume Properties
Accessible surface: 596.498	Positive charged surface: 307.546	Negative charged surface: 288.951	Volume: 300.375
Hydrophobic surface: 351.359	Hydrophilic surface: 245.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.