MMsINC Database Search


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

MMsINC code: MMs03152634

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)CC(C)(C)C

InChI:

InChI=1/C11H16N2O/c1-11(2,3)8-10(14)13-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0521 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.08362	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0879117	Sterimol/B1: 2.56837	Sterimol/B2: 2.7138	Sterimol/B3: 4.13743
Sterimol/B4: 5.11047	Sterimol/L: 13.1463

Surface and Volume Properties
Accessible surface: 413.986	Positive charged surface: 305.573	Negative charged surface: 108.413	Volume: 202.875
Hydrophobic surface: 317.452	Hydrophilic surface: 96.534

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.