MMsINC Database Search


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

MMsINC code: MMs03249920

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1nn(c2c1cccc2)C1(CC1c1ccccc1)C

InChI:

InChI=1/C16H15N3/c1-16(11-13(16)12-7-3-2-4-8-12)19-15-10-6-5-9-14(15)17-18-19/h2-10,13H,11H2,1H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1442 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.43242	SlogP: 3.6455	Reactive groups: 0

Topological Properties
Globularity: 0.401855	Sterimol/B1: 2.15297	Sterimol/B2: 3.34473	Sterimol/B3: 4.86282
Sterimol/B4: 8.96802	Sterimol/L: 10.6233

Surface and Volume Properties
Accessible surface: 457.083	Positive charged surface: 250.484	Negative charged surface: 206.599	Volume: 253.875
Hydrophobic surface: 394.517	Hydrophilic surface: 62.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.