MMsINC Database Search


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

MMsINC code: MMs01698026

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CC(=O)NCC1)CC

InChI:

InChI=1/C15H16N4O3/c1-2-19-14(21)11-6-4-3-5-10(11)13(17-19)15(22)18-8-7-16-12(20)9-18/h3-6H,2,7-9H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.067 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.80066	SlogP: -0.1752	Reactive groups: 0

Topological Properties
Globularity: 0.0738421	Sterimol/B1: 2.21934	Sterimol/B2: 2.5596	Sterimol/B3: 4.00387
Sterimol/B4: 9.37523	Sterimol/L: 13.2624

Surface and Volume Properties
Accessible surface: 503.453	Positive charged surface: 337.717	Negative charged surface: 165.736	Volume: 273.125
Hydrophobic surface: 338.521	Hydrophilic surface: 164.932

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.