MMsINC Database Search


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

MMsINC code: MMs01058379

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(C)c1ccccc1Nc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C16H17N5O/c1-22-12-7-3-2-6-11(12)19-15-14-16(18-10-17-15)21-9-5-4-8-13(21)20-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5126 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -3.76714	SlogP: 3.18117	Reactive groups: 0

Topological Properties
Globularity: 0.0207875	Sterimol/B1: 2.43569	Sterimol/B2: 2.50943	Sterimol/B3: 3.32168
Sterimol/B4: 8.1029	Sterimol/L: 15.8463

Surface and Volume Properties
Accessible surface: 536.031	Positive charged surface: 422.1	Negative charged surface: 113.931	Volume: 279.25
Hydrophobic surface: 442.131	Hydrophilic surface: 93.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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.