MMsINC Database Search


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MMsINC code: MMs00274719

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

o1cccc1CNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-7,9,15-16H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4939 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.93475	SlogP: 3.5835	Reactive groups: 0

Topological Properties
Globularity: 0.0937788	Sterimol/B1: 2.49507	Sterimol/B2: 3.14951	Sterimol/B3: 3.86447
Sterimol/B4: 6.74769	Sterimol/L: 13.8938

Surface and Volume Properties
Accessible surface: 473.471	Positive charged surface: 266.781	Negative charged surface: 201.695	Volume: 229.875
Hydrophobic surface: 387.479	Hydrophilic surface: 85.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00274720
ASINEX-ZINC02554117