MMsINC Database Search


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MMsINC code: MMs02376476

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

OC(C(NC)C#N)c1ccccc1

InChI:

InChI=1/C10H12N2O/c1-12-9(7-11)10(13)8-5-3-2-4-6-8/h2-6,9-10,12-13H,1H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.085 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.30021	SlogP: 0.927084	Reactive groups: 0

Topological Properties
Globularity: 0.219702	Sterimol/B1: 2.36378	Sterimol/B2: 2.51899	Sterimol/B3: 4.61442
Sterimol/B4: 5.49319	Sterimol/L: 11.5291

Surface and Volume Properties
Accessible surface: 382.655	Positive charged surface: 234.275	Negative charged surface: 148.38	Volume: 183.25
Hydrophobic surface: 270.047	Hydrophilic surface: 112.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.