MMsINC Database Search


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

MMsINC code: MMs00846788

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c2c(cccc2)c(cc1NCc1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7841 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.06482	SlogP: 3.81672	Reactive groups: 0

Topological Properties
Globularity: 0.0441665	Sterimol/B1: 2.16765	Sterimol/B2: 3.43257	Sterimol/B3: 3.80408
Sterimol/B4: 7.41866	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 496.389	Positive charged surface: 320.621	Negative charged surface: 170.458	Volume: 253
Hydrophobic surface: 428.828	Hydrophilic surface: 67.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.