MMsINC Database Search


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MMsINC code: MMs03232610

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=CN(C(C)C)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0474 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.0848	SlogP: 1.4528	Reactive groups: 0

Topological Properties
Globularity: 0.135596	Sterimol/B1: 2.34509	Sterimol/B2: 3.55891	Sterimol/B3: 4.74704
Sterimol/B4: 4.87861	Sterimol/L: 10.7215

Surface and Volume Properties
Accessible surface: 360.155	Positive charged surface: 240.482	Negative charged surface: 119.674	Volume: 168.625
Hydrophobic surface: 262.535	Hydrophilic surface: 97.62

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.