MMsINC Database Search


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

MMsINC code: MMs03959509

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N(C=Nc2nc3n(c12)CCC3)CCCO

InChI:

InChI=1/C11H14N4O2/c16-6-2-4-14-7-12-10-9(11(14)17)15-5-1-3-8(15)13-10/h7,16H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5578 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.16084	SlogP: 0.59367	Reactive groups: 0

Topological Properties
Globularity: 0.046979	Sterimol/B1: 2.36584	Sterimol/B2: 2.96144	Sterimol/B3: 3.12592
Sterimol/B4: 5.76443	Sterimol/L: 14.2304

Surface and Volume Properties
Accessible surface: 445.475	Positive charged surface: 345.172	Negative charged surface: 100.303	Volume: 215.125
Hydrophobic surface: 284.151	Hydrophilic surface: 161.324

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.