MMsINC Database Search


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

MMsINC code: MMs03004001

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O=C(NC1CC1)c1cccnc1

InChI:

InChI=1/C9H10N2O/c12-9(11-8-3-4-8)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8524 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -0.82525	SlogP: 0.9738	Reactive groups: 0

Topological Properties
Globularity: 0.0392578	Sterimol/B1: 2.74285	Sterimol/B2: 2.92094	Sterimol/B3: 3.21838
Sterimol/B4: 4.02458	Sterimol/L: 12.1395

Surface and Volume Properties
Accessible surface: 367.765	Positive charged surface: 247.073	Negative charged surface: 120.692	Volume: 164.75
Hydrophobic surface: 267.877	Hydrophilic surface: 99.888

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.