MMsINC Database Search


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

MMsINC code: MMs03642767

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1ccncc1C

InChI:

InChI=1/C9H12N2O2/c1-6-5-11-3-2-7(6)4-8(10)9(12)13/h2-3,5,8H,4,10H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.183 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.00944	SlogP: 0.34439	Reactive groups: 0

Topological Properties
Globularity: 0.112322	Sterimol/B1: 2.15865	Sterimol/B2: 2.49684	Sterimol/B3: 3.65984
Sterimol/B4: 6.22248	Sterimol/L: 11.1273

Surface and Volume Properties
Accessible surface: 363.231	Positive charged surface: 252.797	Negative charged surface: 110.435	Volume: 173.375
Hydrophobic surface: 219.552	Hydrophilic surface: 143.679

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.