MMsINC Database Search


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

MMsINC code: MMs03376220

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O1CCN(CC1)CCNc1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C15H18N4O3/c20-15(21)11-2-1-3-12-13(11)14(18-10-17-12)16-4-5-19-6-8-22-9-7-19/h1-3,10H,4-9H2,(H,20,21)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2255 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.40091	SlogP: 1.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0333975	Sterimol/B1: 3.12753	Sterimol/B2: 3.1874	Sterimol/B3: 3.80768
Sterimol/B4: 6.05101	Sterimol/L: 15.8565

Surface and Volume Properties
Accessible surface: 524.796	Positive charged surface: 383.757	Negative charged surface: 135.911	Volume: 278
Hydrophobic surface: 364.836	Hydrophilic surface: 159.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.