MMsINC Database Search


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MMsINC code: MMs03237047

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=CN(CCC)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6301 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.95936	SlogP: 1.4544	Reactive groups: 0

Topological Properties
Globularity: 0.0611918	Sterimol/B1: 2.49932	Sterimol/B2: 2.97589	Sterimol/B3: 3.21837
Sterimol/B4: 5.72515	Sterimol/L: 11.3859

Surface and Volume Properties
Accessible surface: 363.97	Positive charged surface: 259.88	Negative charged surface: 104.089	Volume: 170.5
Hydrophobic surface: 276.744	Hydrophilic surface: 87.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.