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MMsINC code: MMs02312376

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OCC(NC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16N2O/c1-13-10(8-15)6-9-7-14-12-5-3-2-4-11(9)12/h2-5,7,10,13-15H,6,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5555 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.27421	SlogP: 1.29067	Reactive groups: 0

Topological Properties
Globularity: 0.06636	Sterimol/B1: 2.7876	Sterimol/B2: 2.79849	Sterimol/B3: 3.35636
Sterimol/B4: 5.76154	Sterimol/L: 12.4167

Surface and Volume Properties
Accessible surface: 417.8	Positive charged surface: 292.025	Negative charged surface: 121.611	Volume: 212.125
Hydrophobic surface: 304.497	Hydrophilic surface: 113.303

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02312377
NCID-ZINC01677385