MMsINC Database Search


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

MMsINC code: MMs00294284

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(\N=C(\N)/c1ccncc1)C(=O)CC1CCCCC1

InChI:

InChI=1/C14H19N3O2/c15-14(12-6-8-16-9-7-12)17-19-13(18)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8303 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -3.58538	SlogP: 2.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0280782	Sterimol/B1: 3.01012	Sterimol/B2: 3.28732	Sterimol/B3: 3.61582
Sterimol/B4: 5.20252	Sterimol/L: 16.8116

Surface and Volume Properties
Accessible surface: 508.834	Positive charged surface: 387.094	Negative charged surface: 121.74	Volume: 258.625
Hydrophobic surface: 399.566	Hydrophilic surface: 109.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.