MMsINC Database Search


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MMsINC code: MMs00137709

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

OC(C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C10H12N2O/c1-6-3-4-8-9(5-6)12-10(11-8)7(2)13/h3-5,7,13H,1-2H3,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4264 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -2.20855	SlogP: 2.02012	Reactive groups: 0

Topological Properties
Globularity: 0.0327736	Sterimol/B1: 2.68741	Sterimol/B2: 2.95042	Sterimol/B3: 3.04908
Sterimol/B4: 5.16502	Sterimol/L: 12.5615

Surface and Volume Properties
Accessible surface: 394.17	Positive charged surface: 254.596	Negative charged surface: 139.573	Volume: 177.125
Hydrophobic surface: 286.617	Hydrophilic surface: 107.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.