MMsINC Database Search


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

MMsINC code: MMs00829009

Type: Neutral
Formula: C₂₂H₁₅N₅O₃

SMILES:

O(c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C)c1ncc([N+](=O)[
O-])cc1

InChI:

InChI=1/C22H15N5O3/c1-14-2-8-19-20(10-14)26-22(25-19)16(12-23)11-15-3-6-18(7-4-15)30-21-9-5-17(13-24-21)27(28)29/h2-11,13H,1H3,(H,25,26)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.055 kcal/mol

Physical Properties
Molecular Weight: 397.394 g/mol	logS: -6.37062	SlogP: 5.031	Reactive groups: 0

Topological Properties
Globularity: 0.0887405	Sterimol/B1: 2.01685	Sterimol/B2: 4.02055	Sterimol/B3: 4.74508
Sterimol/B4: 11.0832	Sterimol/L: 17.0746

Surface and Volume Properties
Accessible surface: 663.453	Positive charged surface: 350.545	Negative charged surface: 312.908	Volume: 361.25
Hydrophobic surface: 473.473	Hydrophilic surface: 189.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.