MMsINC Database Search


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

MMsINC code: MMs02215574

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NC

InChI:

InChI=1/C9H12N2O/c1-7-3-5-8(6-4-7)11-9(12)10-2/h3-6H,1-2H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0007 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.90211	SlogP: 1.74632	Reactive groups: 0

Topological Properties
Globularity: 0.0245391	Sterimol/B1: 2.61944	Sterimol/B2: 2.69042	Sterimol/B3: 3.0837
Sterimol/B4: 4.58985	Sterimol/L: 13.2133

Surface and Volume Properties
Accessible surface: 384.455	Positive charged surface: 269.729	Negative charged surface: 114.726	Volume: 169.125
Hydrophobic surface: 311.339	Hydrophilic surface: 73.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.