MMsINC Database Search


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

MMsINC code: MMs01013351

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C(N1CCCCC1)c1n[nH]c(Nc2ccccc2)c1

InChI:

InChI=1/C15H18N4O/c20-15(19-9-5-2-6-10-19)13-11-14(18-17-13)16-12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4777 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.69971	SlogP: 2.7794	Reactive groups: 0

Topological Properties
Globularity: 0.0274343	Sterimol/B1: 2.90597	Sterimol/B2: 3.1287	Sterimol/B3: 3.3149
Sterimol/B4: 5.77481	Sterimol/L: 16.3847

Surface and Volume Properties
Accessible surface: 513.15	Positive charged surface: 342.605	Negative charged surface: 170.545	Volume: 263.25
Hydrophobic surface: 424.032	Hydrophilic surface: 89.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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.