MMsINC Database Search


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MMsINC code: MMs02333076

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O(NC(=N)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8656 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -2.31354	SlogP: 1.55307	Reactive groups: 0

Topological Properties
Globularity: 0.0125124	Sterimol/B1: 2.37546	Sterimol/B2: 2.37555	Sterimol/B3: 3.17568
Sterimol/B4: 4.87889	Sterimol/L: 13.5069

Surface and Volume Properties
Accessible surface: 386.802	Positive charged surface: 243.245	Negative charged surface: 143.556	Volume: 172.5
Hydrophobic surface: 295.942	Hydrophilic surface: 90.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.