MMsINC Database Search


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

MMsINC code: MMs02278419

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(CCCCN)c1cccnc1

InChI:

InChI=1/C10H14N2O/c11-6-2-1-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,1-2,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9435 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.40847	SlogP: 1.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0206913	Sterimol/B1: 2.3213	Sterimol/B2: 2.52153	Sterimol/B3: 3.13117
Sterimol/B4: 4.04294	Sterimol/L: 14.6593

Surface and Volume Properties
Accessible surface: 406.426	Positive charged surface: 309.538	Negative charged surface: 96.888	Volume: 186.875
Hydrophobic surface: 293.763	Hydrophilic surface: 112.663

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

MMs02278420
NCID-ZINC01634366