MMsINC Database Search


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

MMsINC code: MMs02505240

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O1c2c(-c3nc(ncc3C1N1CCCC1)N)cccc2

InChI:

InChI=1/C15H16N4O/c16-15-17-9-11-13(18-15)10-5-1-2-6-12(10)20-14(11)19-7-3-4-8-19/h1-2,5-6,9,14H,3-4,7-8H2,(H2,16,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0352 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.50932	SlogP: 2.3081	Reactive groups: 0

Topological Properties
Globularity: 0.131598	Sterimol/B1: 2.94653	Sterimol/B2: 3.18058	Sterimol/B3: 4.19054
Sterimol/B4: 8.51458	Sterimol/L: 12.299

Surface and Volume Properties
Accessible surface: 479.006	Positive charged surface: 338.321	Negative charged surface: 136.534	Volume: 256.75
Hydrophobic surface: 354.871	Hydrophilic surface: 124.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.