MMsINC Database Search


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

MMsINC code: MMs00287448

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O=C(N(CC)c1ccccc1)c1n(ncc1N)C

InChI:

InChI=1/C13H16N4O/c1-3-17(10-7-5-4-6-8-10)13(18)12-11(14)9-15-16(12)2/h4-9H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3678 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -1.77994	SlogP: 2.0282	Reactive groups: 0

Topological Properties
Globularity: 0.235772	Sterimol/B1: 1.99688	Sterimol/B2: 2.5156	Sterimol/B3: 5.09413
Sterimol/B4: 6.94135	Sterimol/L: 13.5568

Surface and Volume Properties
Accessible surface: 453.301	Positive charged surface: 309.609	Negative charged surface: 143.692	Volume: 241
Hydrophobic surface: 345.458	Hydrophilic surface: 107.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.