MMsINC Database Search


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

MMsINC code: MMs02616325

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)CC(N)Cc1ccncc1

InChI:

InChI=1/C9H12N2O2/c10-8(6-9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7281 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: 0.26911	SlogP: 0.42607	Reactive groups: 0

Topological Properties
Globularity: 0.105316	Sterimol/B1: 2.43591	Sterimol/B2: 3.23265	Sterimol/B3: 3.46724
Sterimol/B4: 4.77952	Sterimol/L: 12.4514

Surface and Volume Properties
Accessible surface: 378.911	Positive charged surface: 271.096	Negative charged surface: 107.815	Volume: 175.125
Hydrophobic surface: 228.678	Hydrophilic surface: 150.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.