MMsINC Database Search


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

MMsINC code: MMs00588281

Type: Neutral
Formula: C₂₁H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1c2c(ccc1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H15N5/c1-2-9-16(10-3-1)26-21-18(13-24-26)20(22-14-23-21)25-19-12-6-8-15-7-4-5-11-17(15)19/h1-14H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.171 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -6.86229	SlogP: 4.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0106025	Sterimol/B1: 2.59922	Sterimol/B2: 3.14574	Sterimol/B3: 4.94224
Sterimol/B4: 4.94541	Sterimol/L: 18.5161

Surface and Volume Properties
Accessible surface: 584.397	Positive charged surface: 334.351	Negative charged surface: 234.657	Volume: 325.875
Hydrophobic surface: 519.025	Hydrophilic surface: 65.372

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.