MMsINC Database Search


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MMsINC code: MMs02371107

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OC(CNC)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C12H16N2O/c1-13-7-12(15)10-8-14(2)11-6-4-3-5-9(10)11/h3-6,8,12-13,15H,7H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8493 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.10675	SlogP: 1.8858	Reactive groups: 0

Topological Properties
Globularity: 0.079147	Sterimol/B1: 2.19158	Sterimol/B2: 4.33188	Sterimol/B3: 4.79231
Sterimol/B4: 5.24834	Sterimol/L: 12.7831

Surface and Volume Properties
Accessible surface: 431.241	Positive charged surface: 314.842	Negative charged surface: 111.822	Volume: 216.125
Hydrophobic surface: 357.197	Hydrophilic surface: 74.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02371108
NCID-ZINC01843268