MMsINC Database Search


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MMsINC code: MMs02310790

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

o1cccc1CNCCc1ncccc1

InChI:

InChI=1/C12H14N2O/c1-2-7-14-11(4-1)6-8-13-10-12-5-3-9-15-12/h1-5,7,9,13H,6,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4841 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.6011	SlogP: 2.27327	Reactive groups: 0

Topological Properties
Globularity: 0.0418036	Sterimol/B1: 2.76441	Sterimol/B2: 3.09605	Sterimol/B3: 3.42866
Sterimol/B4: 4.84262	Sterimol/L: 15.4978

Surface and Volume Properties
Accessible surface: 457.789	Positive charged surface: 288.94	Negative charged surface: 168.849	Volume: 211.375
Hydrophobic surface: 413.257	Hydrophilic surface: 44.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02310791
NCID-ZINC01675452