MMsINC Database Search


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

MMsINC code: MMs00130541

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Cn1nc(nn1)-c1ccccc1N

InChI:

InChI=1/C17H18N6O/c1-11-7-12(2)9-13(8-11)19-16(24)10-23-21-17(20-22-23)14-5-3-4-6-15(14)18/h3-9H,10,18H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.703 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -4.58028	SlogP: 2.44424	Reactive groups: 0

Topological Properties
Globularity: 0.0837863	Sterimol/B1: 2.50014	Sterimol/B2: 3.09194	Sterimol/B3: 5.57944
Sterimol/B4: 6.35051	Sterimol/L: 17.8304

Surface and Volume Properties
Accessible surface: 599.9	Positive charged surface: 364.925	Negative charged surface: 234.976	Volume: 307
Hydrophobic surface: 459.175	Hydrophilic surface: 140.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.