MMsINC Database Search


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

MMsINC code: MMs00875499

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

OCCCNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C14H15N5O/c20-8-4-7-15-13-12-9-18-19(14(12)17-10-16-13)11-5-2-1-3-6-11/h1-3,5-6,9-10,20H,4,7-8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8989 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.15978	SlogP: 1.6098	Reactive groups: 0

Topological Properties
Globularity: 0.0150992	Sterimol/B1: 2.55833	Sterimol/B2: 2.64823	Sterimol/B3: 4.27609
Sterimol/B4: 4.51873	Sterimol/L: 18.2836

Surface and Volume Properties
Accessible surface: 517.538	Positive charged surface: 364.19	Negative charged surface: 147.325	Volume: 258
Hydrophobic surface: 382.333	Hydrophilic surface: 135.205

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.