MMsINC Database Search


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

MMsINC code: MMs00136403

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C)Nc1cccnc1

InChI:

InChI=1/C15H15N5O/c1-10-17-13-8-11(5-6-14(13)20(10)2)18-15(21)19-12-4-3-7-16-9-12/h3-9H,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5541 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -2.29991	SlogP: 3.27992	Reactive groups: 0

Topological Properties
Globularity: 0.0279664	Sterimol/B1: 2.31611	Sterimol/B2: 3.43052	Sterimol/B3: 3.67968
Sterimol/B4: 4.82018	Sterimol/L: 17.3061

Surface and Volume Properties
Accessible surface: 528.926	Positive charged surface: 371.779	Negative charged surface: 157.147	Volume: 266.125
Hydrophobic surface: 426.774	Hydrophilic surface: 102.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.