MMsINC Database Search


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

MMsINC code: MMs01223438

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n12nnnc1NC(CC2c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H17N5/c1-12-7-9-14(10-8-12)16-11-15(13-5-3-2-4-6-13)18-17-19-20-21-22(16)17/h2-10,15-16H,11H2,1H3,(H,18,19,21)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9957 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -3.988	SlogP: 3.31882	Reactive groups: 0

Topological Properties
Globularity: 0.129182	Sterimol/B1: 2.56713	Sterimol/B2: 3.38693	Sterimol/B3: 4.53665
Sterimol/B4: 7.5306	Sterimol/L: 15.3148

Surface and Volume Properties
Accessible surface: 532.779	Positive charged surface: 282.109	Negative charged surface: 217.048	Volume: 286.125
Hydrophobic surface: 456.299	Hydrophilic surface: 76.48

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