MMsINC Database Search


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

MMsINC code: MMs00293904

Type: Neutral
Formula: C₁₇H₁₀N₆O₃

SMILES:

o1c(ccc1\C=C(/C#N)\c1n[nH]c(N)c1C#N)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-13-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.972 kcal/mol

Physical Properties
Molecular Weight: 346.306 g/mol	logS: -5.92813	SlogP: 3.09597	Reactive groups: 0

Topological Properties
Globularity: 1.5704e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09804	Sterimol/B3: 5.19467
Sterimol/B4: 6.01684	Sterimol/L: 17.035

Surface and Volume Properties
Accessible surface: 564.233	Positive charged surface: 265.42	Negative charged surface: 298.813	Volume: 304.875
Hydrophobic surface: 268.985	Hydrophilic surface: 295.248

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.