MMsINC Database Search


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

MMsINC code: MMs01190557

Type: Neutral
Formula: C₂₂H₁₇N₅O₃

SMILES:

O=C(NCc1ncccc1)c1cnn(c1-c1ccccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H17N5O3/c28-22(24-14-17-8-4-5-13-23-17)20-15-25-26(21(20)16-6-2-1-3-7-16)18-9-11-19(12-10-18)27(29)30/h1-13,15H,14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.037 kcal/mol

Physical Properties
Molecular Weight: 399.41 g/mol	logS: -5.53301	SlogP: 4.0389	Reactive groups: 0

Topological Properties
Globularity: 0.0406426	Sterimol/B1: 2.47875	Sterimol/B2: 3.20868	Sterimol/B3: 4.17397
Sterimol/B4: 8.73106	Sterimol/L: 19.7211

Surface and Volume Properties
Accessible surface: 656.063	Positive charged surface: 359.093	Negative charged surface: 296.969	Volume: 366.125
Hydrophobic surface: 509.659	Hydrophilic surface: 146.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.