MMsINC Database Search


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MMsINC code: MMs03860318

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O\N=C(\N)/c1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3423 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -2.44136	SlogP: 1.34347	Reactive groups: 0

Topological Properties
Globularity: 0.0851222	Sterimol/B1: 2.16214	Sterimol/B2: 2.16315	Sterimol/B3: 3.50864
Sterimol/B4: 6.39443	Sterimol/L: 10.756

Surface and Volume Properties
Accessible surface: 359.797	Positive charged surface: 226.109	Negative charged surface: 133.688	Volume: 166
Hydrophobic surface: 227.483	Hydrophilic surface: 132.314

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.